Molecule SMILES: CC(O)C1OCCC1C
Rotational constants A, B, C (GHz): 2.16081, 1.47434, 0.97557
Dipole moment mu (Debye): 0.8999
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1289.5395
Zero-point vibrational energy (Hartree): 0.205164
Internal energy at 0 K (Hartree): -425.43753
Internal energy at 298.15 K (Hartree): -425.42753
Enthalpy at 298.15 K (Hartree): -425.426586
Free energy at 298.15 K (Hartree): -425.472483
Heat capacity at 298.15 K (cal/mol K): 37.514
Atomization energy at 0 K (kcal/mol): -2119.189509314
Atomization energy at 298.15 K (kcal/mol): -2133.3555249891
Atomization enthalpy at 298.15 K (kcal/mol): -2146.396417027
Atomization free energy at 298.15 K (kcal/mol): -1964.8699859981