Molecule SMILES: CC1C2C3CC3N2C1=O
Rotational constants A, B, C (GHz): 2.52559, 1.80809, 1.4655
Dipole moment mu (Debye): 3.5556
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 968.5625
Zero-point vibrational energy (Hartree): 0.148341
Internal energy at 0 K (Hartree): -401.910279
Internal energy at 298.15 K (Hartree): -401.902662
Enthalpy at 298.15 K (Hartree): -401.901718
Free energy at 298.15 K (Hartree): -401.942222
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1777.0916828021
Atomization energy at 298.15 K (kcal/mol): -1788.3102887041
Atomization enthalpy at 298.15 K (kcal/mol): -1798.386200717
Atomization free energy at 298.15 K (kcal/mol): -1654.2586785791