Molecule SMILES: CC1C2CCN2C1C=O
Rotational constants A, B, C (GHz): 2.59202, 1.50192, 1.237
Dipole moment mu (Debye): 1.9126
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1091.3323
Zero-point vibrational energy (Hartree): 0.170623
Internal energy at 0 K (Hartree): -403.106358
Internal energy at 298.15 K (Hartree): -403.097835
Enthalpy at 298.15 K (Hartree): -403.096891
Free energy at 298.15 K (Hartree): -403.139731
Heat capacity at 298.15 K (cal/mol K): 32.202
Atomization energy at 0 K (kcal/mol): -1899.790400099
Atomization energy at 298.15 K (kcal/mol): -1912.217588335
Atomization enthalpy at 298.15 K (kcal/mol): -1923.479492358
Atomization free energy at 298.15 K (kcal/mol): -1764.483771974