Molecule SMILES: CCN1C2CC1C2C=O
Rotational constants A, B, C (GHz): 2.03996, 1.5964, 1.05634
Dipole moment mu (Debye): 2.2605
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1202.4718
Zero-point vibrational energy (Hartree): 0.169187
Internal energy at 0 K (Hartree): -403.070887
Internal energy at 298.15 K (Hartree): -403.062078
Enthalpy at 298.15 K (Hartree): -403.061134
Free energy at 298.15 K (Hartree): -403.104938
Heat capacity at 298.15 K (cal/mol K): 32.88
Atomization energy at 0 K (kcal/mol): -1877.5320283601
Atomization energy at 298.15 K (kcal/mol): -1889.779749022
Atomization enthalpy at 298.15 K (kcal/mol): -1901.041653045
Atomization free energy at 298.15 K (kcal/mol): -1742.650851337