Molecule SMILES: OC1C2CC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.81019, 1.55481, 1.26045
Dipole moment mu (Debye): 3.4037
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1012.2246
Zero-point vibrational energy (Hartree): 0.137778
Internal energy at 0 K (Hartree): -458.985174
Internal energy at 298.15 K (Hartree): -458.977803
Enthalpy at 298.15 K (Hartree): -458.976859
Free energy at 298.15 K (Hartree): -459.016869
Heat capacity at 298.15 K (cal/mol K): 28.884
Atomization energy at 0 K (kcal/mol): -1699.684055089
Atomization energy at 298.15 K (kcal/mol): -1710.167847952
Atomization enthalpy at 298.15 K (kcal/mol): -1719.65076396
Atomization free energy at 298.15 K (kcal/mol): -1583.176969095