Molecule SMILES: O=CCC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.41957, 1.06403, 0.84224
Dipole moment mu (Debye): 4.9915
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1311.8796
Zero-point vibrational energy (Hartree): 0.135209
Internal energy at 0 K (Hartree): -421.871076
Internal energy at 298.15 K (Hartree): -421.862557
Enthalpy at 298.15 K (Hartree): -421.861613
Free energy at 298.15 K (Hartree): -421.905627
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1764.7623859701
Atomization energy at 298.15 K (kcal/mol): -1774.5264260101
Atomization enthalpy at 298.15 K (kcal/mol): -1784.009342018
Atomization free energy at 298.15 K (kcal/mol): -1650.3034893521