Molecule SMILES: C1C2C3CC1N=COC23
Rotational constants A, B, C (GHz): 2.49635, 2.22342, 1.70771
Dipole moment mu (Debye): 2.2236
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 869.091
Zero-point vibrational energy (Hartree): 0.152418
Internal energy at 0 K (Hartree): -401.954968
Internal energy at 298.15 K (Hartree): -401.948634
Enthalpy at 298.15 K (Hartree): -401.94769
Free energy at 298.15 K (Hartree): -401.985409
Heat capacity at 298.15 K (cal/mol K): 26.507
Atomization energy at 0 K (kcal/mol): -1805.134432503
Atomization energy at 298.15 K (kcal/mol): -1817.1581324521
Atomization enthalpy at 298.15 K (kcal/mol): -1827.234044465
Atomization free energy at 298.15 K (kcal/mol): -1681.3589097621