Molecule SMILES: O=CC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.51911, 1.32363, 1.17327
Dipole moment mu (Debye): 3.9267
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1078.8299
Zero-point vibrational energy (Hartree): 0.147348
Internal energy at 0 K (Hartree): -401.791311
Internal energy at 298.15 K (Hartree): -401.783881
Enthalpy at 298.15 K (Hartree): -401.782937
Free energy at 298.15 K (Hartree): -401.823674
Heat capacity at 298.15 K (cal/mol K): 29.234
Atomization energy at 0 K (kcal/mol): -1702.4381920901
Atomization energy at 298.15 K (kcal/mol): -1713.7741421751
Atomization enthalpy at 298.15 K (kcal/mol): -1723.850054188
Atomization free energy at 298.15 K (kcal/mol): -1579.8687416471