Molecule SMILES: OC12CC(=O)C1CC=C2
Rotational constants A, B, C (GHz): 2.35118, 1.80547, 1.2889
Dipole moment mu (Debye): 3.1028
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1003.0527
Zero-point vibrational energy (Hartree): 0.135735
Internal energy at 0 K (Hartree): -421.844633
Internal energy at 298.15 K (Hartree): -421.836996
Enthalpy at 298.15 K (Hartree): -421.836052
Free energy at 298.15 K (Hartree): -421.876638
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1748.169165483
Atomization energy at 298.15 K (kcal/mol): -1758.486668461
Atomization enthalpy at 298.15 K (kcal/mol): -1767.969584469
Atomization free energy at 298.15 K (kcal/mol): -1632.112630951