Molecule SMILES: CC1C(O)C(C)C1CO
Rotational constants A, B, C (GHz): 1.94268, 1.47065, 1.06479
Dipole moment mu (Debye): 2.4619
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1261.4525
Zero-point vibrational energy (Hartree): 0.204452
Internal energy at 0 K (Hartree): -425.41124
Internal energy at 298.15 K (Hartree): -425.400862
Enthalpy at 298.15 K (Hartree): -425.399918
Free energy at 298.15 K (Hartree): -425.445836
Heat capacity at 298.15 K (cal/mol K): 39.233
Atomization energy at 0 K (kcal/mol): -2102.6922977041
Atomization energy at 298.15 K (kcal/mol): -2116.6211149771
Atomization enthalpy at 298.15 K (kcal/mol): -2129.662007015
Atomization free energy at 298.15 K (kcal/mol): -1948.148753675