Molecule SMILES: OC1CC1(O)C1CO1
Rotational constants A, B, C (GHz): 4.41451, 1.40111, 1.33622
Dipole moment mu (Debye): 2.3748
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 955.9064
Zero-point vibrational energy (Hartree): 0.128933
Internal energy at 0 K (Hartree): -420.825487
Internal energy at 298.15 K (Hartree): -420.817736
Enthalpy at 298.15 K (Hartree): -420.816792
Free energy at 298.15 K (Hartree): -420.85738
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1503.3270763541
Atomization energy at 298.15 K (kcal/mol): -1512.6832355441
Atomization enthalpy at 298.15 K (kcal/mol): -1521.5737830561
Atomization free energy at 298.15 K (kcal/mol): -1396.071355547