Molecule SMILES: OC1C2CC1OC(=O)C2
Rotational constants A, B, C (GHz): 3.59441, 1.30786, 1.21911
Dipole moment mu (Debye): 3.5465
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1044.3391
Zero-point vibrational energy (Hartree): 0.137232
Internal energy at 0 K (Hartree): -458.985242
Internal energy at 298.15 K (Hartree): -458.977909
Enthalpy at 298.15 K (Hartree): -458.976965
Free energy at 298.15 K (Hartree): -459.016897
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1699.7267257011
Atomization energy at 298.15 K (kcal/mol): -1710.2343639061
Atomization enthalpy at 298.15 K (kcal/mol): -1719.7172799141
Atomization free energy at 298.15 K (kcal/mol): -1583.194539347