Molecule SMILES: O=CC12CC1C(=O)N2
Rotational constants A, B, C (GHz): 4.05171, 1.70549, 1.37221
Dipole moment mu (Debye): 3.4319
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 861.0392
Zero-point vibrational energy (Hartree): 0.094411
Internal energy at 0 K (Hartree): -398.596024
Internal energy at 298.15 K (Hartree): -398.588956
Enthalpy at 298.15 K (Hartree): -398.588012
Free energy at 298.15 K (Hartree): -398.627588
Heat capacity at 298.15 K (cal/mol K): 25.663
Atomization energy at 0 K (kcal/mol): -1347.7512800201
Atomization energy at 298.15 K (kcal/mol): -1354.8703696251
Atomization enthalpy at 298.15 K (kcal/mol): -1361.981929122
Atomization free energy at 298.15 K (kcal/mol): -1260.293468163