Molecule SMILES: CC1CC1OC(=O)CO
Rotational constants A, B, C (GHz): 4.04111, 0.81221, 0.71818
Dipole moment mu (Debye): 3.0668
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1587.3299
Zero-point vibrational energy (Hartree): 0.156776
Internal energy at 0 K (Hartree): -460.177981
Internal energy at 298.15 K (Hartree): -460.168071
Enthalpy at 298.15 K (Hartree): -460.167127
Free energy at 298.15 K (Hartree): -460.214389
Heat capacity at 298.15 K (cal/mol K): 34.923
Atomization energy at 0 K (kcal/mol): -1820.3295629381
Atomization energy at 298.15 K (kcal/mol): -1830.997215938
Atomization enthalpy at 298.15 K (kcal/mol): -1841.666123956
Atomization free energy at 298.15 K (kcal/mol): -1693.408965089