Molecule SMILES: CCC1(OC)C2CC1O2
Rotational constants A, B, C (GHz): 2.14567, 1.74149, 1.15679
Dipole moment mu (Debye): 1.2319
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1146.8673
Zero-point vibrational energy (Hartree): 0.180752
Internal energy at 0 K (Hartree): -424.139287
Internal energy at 298.15 K (Hartree): -424.130139
Enthalpy at 298.15 K (Hartree): -424.129195
Free energy at 298.15 K (Hartree): -424.173423
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -1932.3819625411
Atomization energy at 298.15 K (kcal/mol): -1945.305510396
Atomization enthalpy at 298.15 K (kcal/mol): -1957.160410424
Atomization free energy at 298.15 K (kcal/mol): -1790.920726144