Molecule SMILES: OC12CC1C(=O)CC=C2
Rotational constants A, B, C (GHz): 2.65505, 1.56499, 1.18244
Dipole moment mu (Debye): 4.1362
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1055.3045
Zero-point vibrational energy (Hartree): 0.135679
Internal energy at 0 K (Hartree): -421.841963
Internal energy at 298.15 K (Hartree): -421.834068
Enthalpy at 298.15 K (Hartree): -421.833123
Free energy at 298.15 K (Hartree): -421.874221
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1746.4937164531
Atomization energy at 298.15 K (kcal/mol): -1756.649322109
Atomization enthalpy at 298.15 K (kcal/mol): -1766.131610608
Atomization free energy at 298.15 K (kcal/mol): -1630.595941698