Molecule SMILES: CCC12OC1(C)CC2O
Rotational constants A, B, C (GHz): 2.03018, 1.56119, 1.08806
Dipole moment mu (Debye): 1.6633
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1223.4176
Zero-point vibrational energy (Hartree): 0.179737
Internal energy at 0 K (Hartree): -424.20289
Internal energy at 298.15 K (Hartree): -424.192972
Enthalpy at 298.15 K (Hartree): -424.192028
Free energy at 298.15 K (Hartree): -424.237494
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -1972.2934174681
Atomization energy at 298.15 K (kcal/mol): -1984.733783393
Atomization enthalpy at 298.15 K (kcal/mol): -1996.588683421
Atomization free energy at 298.15 K (kcal/mol): -1831.1258552831