Molecule SMILES: CC12CN3CC1(O)C23C
Rotational constants A, B, C (GHz): 1.92706, 1.79294, 1.68956
Dipole moment mu (Debye): 2.1025
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1018.5038
Zero-point vibrational energy (Hartree): 0.169813
Internal energy at 0 K (Hartree): -403.08032
Internal energy at 298.15 K (Hartree): -403.071409
Enthalpy at 298.15 K (Hartree): -403.070465
Free energy at 298.15 K (Hartree): -403.113144
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -1883.451320757
Atomization energy at 298.15 K (kcal/mol): -1895.6350355011
Atomization enthalpy at 298.15 K (kcal/mol): -1906.896939524
Atomization free energy at 298.15 K (kcal/mol): -1747.800190191