Molecule SMILES: CC(C)(C1CC1)OC=O
Rotational constants A, B, C (GHz): 2.98256, 0.99449, 0.9137
Dipole moment mu (Debye): 4.3676
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1380.74
Zero-point vibrational energy (Hartree): 0.1796
Internal energy at 0 K (Hartree): -424.239996
Internal energy at 298.15 K (Hartree): -424.229916
Enthalpy at 298.15 K (Hartree): -424.228972
Free energy at 298.15 K (Hartree): -424.275157
Heat capacity at 298.15 K (cal/mol K): 37.117
Atomization energy at 0 K (kcal/mol): -1995.5777664221
Atomization energy at 298.15 K (kcal/mol): -2007.916475889
Atomization enthalpy at 298.15 K (kcal/mol): -2019.771375917
Atomization free energy at 298.15 K (kcal/mol): -1854.75972675