Molecule SMILES: CC12NC1CC2CC=O
Rotational constants A, B, C (GHz): 3.31163, 0.95984, 0.85152
Dipole moment mu (Debye): 4.0291
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1401.8612
Zero-point vibrational energy (Hartree): 0.169636
Internal energy at 0 K (Hartree): -403.118529
Internal energy at 298.15 K (Hartree): -403.109371
Enthalpy at 298.15 K (Hartree): -403.108427
Free energy at 298.15 K (Hartree): -403.153176
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1907.4278121381
Atomization energy at 298.15 K (kcal/mol): -1919.4565321591
Atomization enthalpy at 298.15 K (kcal/mol): -1930.718436182
Atomization free energy at 298.15 K (kcal/mol): -1772.920630479