Molecule SMILES: CC12C=CCC1OC2=O
Rotational constants A, B, C (GHz): 2.52262, 1.69936, 1.42038
Dipole moment mu (Debye): 4.1157
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 985.3848
Zero-point vibrational energy (Hartree): 0.136657
Internal energy at 0 K (Hartree): -421.8733
Internal energy at 298.15 K (Hartree): -421.865645
Enthalpy at 298.15 K (Hartree): -421.8647
Free energy at 298.15 K (Hartree): -421.905297
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1766.157965986
Atomization energy at 298.15 K (kcal/mol): -1776.4641738021
Atomization enthalpy at 298.15 K (kcal/mol): -1785.9464623011
Atomization free energy at 298.15 K (kcal/mol): -1650.0964113821