Molecule SMILES: CCC1C(CO)CC1=O
Rotational constants A, B, C (GHz): 2.43665, 1.10413, 0.85298
Dipole moment mu (Debye): 2.7769
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1414.5996
Zero-point vibrational energy (Hartree): 0.180562
Internal energy at 0 K (Hartree): -424.233778
Internal energy at 298.15 K (Hartree): -424.223743
Enthalpy at 298.15 K (Hartree): -424.222799
Free energy at 298.15 K (Hartree): -424.269208
Heat capacity at 298.15 K (cal/mol K): 36.391
Atomization energy at 0 K (kcal/mol): -1991.67591546
Atomization energy at 298.15 K (kcal/mol): -2004.0428628321
Atomization enthalpy at 298.15 K (kcal/mol): -2015.8977628601
Atomization free energy at 298.15 K (kcal/mol): -1851.0266757091