Molecule SMILES: CC12CC3C1C2C3C=O
Rotational constants A, B, C (GHz): 4.42396, 1.07337, 0.99404
Dipole moment mu (Debye): 3.4497
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1234.5967
Zero-point vibrational energy (Hartree): 0.158809
Internal energy at 0 K (Hartree): -385.85344
Internal energy at 298.15 K (Hartree): -385.845403
Enthalpy at 298.15 K (Hartree): -385.844459
Free energy at 298.15 K (Hartree): -385.886043
Heat capacity at 298.15 K (cal/mol K): 31.127
Atomization energy at 0 K (kcal/mol): -1890.028870095
Atomization energy at 298.15 K (kcal/mol): -1901.8731024701
Atomization enthalpy at 298.15 K (kcal/mol): -1912.542010488
Atomization free energy at 298.15 K (kcal/mol): -1761.232647845