Molecule SMILES: CC1=CC(CC1)OC=O
Rotational constants A, B, C (GHz): 3.9459, 0.84194, 0.75749
Dipole moment mu (Debye): 4.5864
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1527.3843
Zero-point vibrational energy (Hartree): 0.158456
Internal energy at 0 K (Hartree): -423.072449
Internal energy at 298.15 K (Hartree): -423.063319
Enthalpy at 298.15 K (Hartree): -423.062375
Free energy at 298.15 K (Hartree): -423.107547
Heat capacity at 298.15 K (cal/mol K): 32.655
Atomization energy at 0 K (kcal/mol): -1890.7831359131
Atomization energy at 298.15 K (kcal/mol): -1901.9408734421
Atomization enthalpy at 298.15 K (kcal/mol): -1912.60978146
Atomization free energy at 298.15 K (kcal/mol): -1763.2965249461