Molecule SMILES: CC1C2OC(=O)CC12C
Rotational constants A, B, C (GHz): 2.43835, 1.51809, 1.23684
Dipole moment mu (Debye): 4.2616
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1100.658
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -423.067666
Internal energy at 298.15 K (Hartree): -423.059073
Enthalpy at 298.15 K (Hartree): -423.058129
Free energy at 298.15 K (Hartree): -423.100687
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1887.781760366
Atomization energy at 298.15 K (kcal/mol): -1899.276470228
Atomization enthalpy at 298.15 K (kcal/mol): -1909.945378246
Atomization free energy at 298.15 K (kcal/mol): -1758.991813206