Molecule SMILES: O=CC12OC1CCC=C2
Rotational constants A, B, C (GHz): 2.9514, 1.4184, 1.12049
Dipole moment mu (Debye): 3.1727
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1099.0597
Zero-point vibrational energy (Hartree): 0.136044
Internal energy at 0 K (Hartree): -421.829319
Internal energy at 298.15 K (Hartree): -421.821509
Enthalpy at 298.15 K (Hartree): -421.820565
Free energy at 298.15 K (Hartree): -421.861957
Heat capacity at 298.15 K (cal/mol K): 29.526
Atomization energy at 0 K (kcal/mol): -1738.5594926571
Atomization energy at 298.15 K (kcal/mol): -1748.768436578
Atomization enthalpy at 298.15 K (kcal/mol): -1758.251352586
Atomization free energy at 298.15 K (kcal/mol): -1622.900171322