Molecule SMILES: CC1C(CCO)CC1=O
Rotational constants A, B, C (GHz): 2.86557, 0.86621, 0.76298
Dipole moment mu (Debye): 3.4601
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1552.0144
Zero-point vibrational energy (Hartree): 0.180298
Internal energy at 0 K (Hartree): -424.233038
Internal energy at 298.15 K (Hartree): -424.222887
Enthalpy at 298.15 K (Hartree): -424.221943
Free energy at 298.15 K (Hartree): -424.268873
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -1991.2115588001
Atomization energy at 298.15 K (kcal/mol): -2003.5057151281
Atomization enthalpy at 298.15 K (kcal/mol): -2015.3606151561
Atomization free energy at 298.15 K (kcal/mol): -1850.816460194