Molecule SMILES: O=CC12NC1CC21CO1
Rotational constants A, B, C (GHz): 2.84649, 1.4864, 1.15731
Dipole moment mu (Debye): 2.0756
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1055.651
Zero-point vibrational energy (Hartree): 0.123347
Internal energy at 0 K (Hartree): -437.821552
Internal energy at 298.15 K (Hartree): -437.813796
Enthalpy at 298.15 K (Hartree): -437.812852
Free energy at 298.15 K (Hartree): -437.85392
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1585.08145891
Atomization energy at 298.15 K (kcal/mol): -1594.435108064
Atomization enthalpy at 298.15 K (kcal/mol): -1603.325028067
Atomization free energy at 298.15 K (kcal/mol): -1475.6300841121