Molecule SMILES: CC1OC(C1C)C(C)=O
Rotational constants A, B, C (GHz): 2.75091, 1.17336, 0.89879
Dipole moment mu (Debye): 2.4512
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1355.6819
Zero-point vibrational energy (Hartree): 0.179267
Internal energy at 0 K (Hartree): -424.239711
Internal energy at 298.15 K (Hartree): -424.229355
Enthalpy at 298.15 K (Hartree): -424.228411
Free energy at 298.15 K (Hartree): -424.276688
Heat capacity at 298.15 K (cal/mol K): 36.753
Atomization energy at 0 K (kcal/mol): -1995.3989263571
Atomization energy at 298.15 K (kcal/mol): -2007.5644433401
Atomization enthalpy at 298.15 K (kcal/mol): -2019.419343368
Atomization free energy at 298.15 K (kcal/mol): -1855.720443029