Molecule SMILES: CC12CC1N=C(N2)C=O
Rotational constants A, B, C (GHz): 3.56305, 1.22124, 1.01687
Dipole moment mu (Debye): 3.0983
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 1175.7878
Zero-point vibrational energy (Hartree): 0.13568
Internal energy at 0 K (Hartree): -418.020354
Internal energy at 298.15 K (Hartree): -418.012093
Enthalpy at 298.15 K (Hartree): -418.011149
Free energy at 298.15 K (Hartree): -418.053024
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1697.560564633
Atomization energy at 298.15 K (kcal/mol): -1707.485874486
Atomization enthalpy at 298.15 K (kcal/mol): -1716.968790494
Atomization free energy at 298.15 K (kcal/mol): -1581.56113342