Molecule SMILES: OC1C2C3CC3C12C=O
Rotational constants A, B, C (GHz): 2.57357, 1.54545, 1.20566
Dipole moment mu (Debye): 4.0852
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1054.1572
Zero-point vibrational energy (Hartree): 0.134765
Internal energy at 0 K (Hartree): -421.756575
Internal energy at 298.15 K (Hartree): -421.748591
Enthalpy at 298.15 K (Hartree): -421.747647
Free energy at 298.15 K (Hartree): -421.788885
Heat capacity at 298.15 K (cal/mol K): 30.907
Atomization energy at 0 K (kcal/mol): -1692.9119779611
Atomization energy at 298.15 K (kcal/mol): -1703.0117353161
Atomization enthalpy at 298.15 K (kcal/mol): -1712.494651324
Atomization free energy at 298.15 K (kcal/mol): -1577.046833674