Molecule SMILES: C1CC12C(=O)OCO2
Rotational constants A, B, C (GHz): 3.20011, 2.41171, 1.57347
Dipole moment mu (Debye): 2.9075
Isotropic polarizability alpha (Bohr^3): 58.0
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 790.2252
Zero-point vibrational energy (Hartree): 0.107595
Internal energy at 0 K (Hartree): -419.697978
Internal energy at 298.15 K (Hartree): -419.691287
Enthalpy at 298.15 K (Hartree): -419.690343
Free energy at 298.15 K (Hartree): -419.729036
Heat capacity at 298.15 K (cal/mol K): 24.738
Atomization energy at 0 K (kcal/mol): -1423.656651187
Atomization energy at 298.15 K (kcal/mol): -1431.900864429
Atomization enthalpy at 298.15 K (kcal/mol): -1439.605419931
Atomization free energy at 298.15 K (kcal/mol): -1329.247922137