Molecule SMILES: CC12CN3C1C3(C2)C=O
Rotational constants A, B, C (GHz): 3.78185, 1.24552, 1.09278
Dipole moment mu (Debye): 3.6558
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1138.2373
Zero-point vibrational energy (Hartree): 0.146959
Internal energy at 0 K (Hartree): -401.898457
Internal energy at 298.15 K (Hartree): -401.890515
Enthalpy at 298.15 K (Hartree): -401.889571
Free energy at 298.15 K (Hartree): -401.930779
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1769.673271404
Atomization energy at 298.15 K (kcal/mol): -1780.6879368811
Atomization enthalpy at 298.15 K (kcal/mol): -1790.763848894
Atomization free energy at 298.15 K (kcal/mol): -1647.078093092