Molecule SMILES: OCC1C2CC1C(=O)O2
Rotational constants A, B, C (GHz): 3.90003, 1.08588, 1.07019
Dipole moment mu (Debye): 5.3561
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1163.7375
Zero-point vibrational energy (Hartree): 0.137212
Internal energy at 0 K (Hartree): -458.965695
Internal energy at 298.15 K (Hartree): -458.958051
Enthalpy at 298.15 K (Hartree): -458.957107
Free energy at 298.15 K (Hartree): -458.99823
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1687.4608072781
Atomization energy at 298.15 K (kcal/mol): -1697.7732901841
Atomization enthalpy at 298.15 K (kcal/mol): -1707.2562061921
Atomization free energy at 298.15 K (kcal/mol): -1571.480828844