Molecule SMILES: CCC1C(O)C1C1CO1
Rotational constants A, B, C (GHz): 2.78774, 1.12801, 1.0789
Dipole moment mu (Debye): 2.7294
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1270.4949
Zero-point vibrational energy (Hartree): 0.181832
Internal energy at 0 K (Hartree): -424.185699
Internal energy at 298.15 K (Hartree): -424.176336
Enthalpy at 298.15 K (Hartree): -424.175392
Free energy at 298.15 K (Hartree): -424.220298
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -1961.5059102491
Atomization energy at 298.15 K (kcal/mol): -1974.294543669
Atomization enthalpy at 298.15 K (kcal/mol): -1986.149443697
Atomization free energy at 298.15 K (kcal/mol): -1820.335210519