Molecule SMILES: CC(O)C1CCC(C)=C1
Rotational constants A, B, C (GHz): 2.67888, 1.13129, 1.01445
Dipole moment mu (Debye): 1.5963
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1344.4555
Zero-point vibrational energy (Hartree): 0.205349
Internal energy at 0 K (Hartree): -388.3175
Internal energy at 298.15 K (Hartree): -388.307614
Enthalpy at 298.15 K (Hartree): -388.30667
Free energy at 298.15 K (Hartree): -388.352009
Heat capacity at 298.15 K (cal/mol K): 37.528
Atomization energy at 0 K (kcal/mol): -2180.545456807
Atomization energy at 298.15 K (kcal/mol): -2194.783636017
Atomization enthalpy at 298.15 K (kcal/mol): -2207.824528055
Atomization free energy at 298.15 K (kcal/mol): -2026.203343167