Molecule SMILES: CC1C2CN1C2CC=O
Rotational constants A, B, C (GHz): 3.29946, 0.99914, 0.89611
Dipole moment mu (Debye): 3.7597
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1366.6812
Zero-point vibrational energy (Hartree): 0.170189
Internal energy at 0 K (Hartree): -403.072596
Internal energy at 298.15 K (Hartree): -403.063797
Enthalpy at 298.15 K (Hartree): -403.062852
Free energy at 298.15 K (Hartree): -403.107217
Heat capacity at 298.15 K (cal/mol K): 32.637
Atomization energy at 0 K (kcal/mol): -1878.604441241
Atomization energy at 298.15 K (kcal/mol): -1890.8584369931
Atomization enthalpy at 298.15 K (kcal/mol): -1902.119713507
Atomization free energy at 298.15 K (kcal/mol): -1744.080944348