Molecule SMILES: CC1CCC(O)(C1)C=O
Rotational constants A, B, C (GHz): 2.41227, 1.20802, 1.10692
Dipole moment mu (Debye): 2.9081
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1246.9077
Zero-point vibrational energy (Hartree): 0.180993
Internal energy at 0 K (Hartree): -424.255237
Internal energy at 298.15 K (Hartree): -424.245636
Enthalpy at 298.15 K (Hartree): -424.244692
Free energy at 298.15 K (Hartree): -424.289882
Heat capacity at 298.15 K (cal/mol K): 35.93
Atomization energy at 0 K (kcal/mol): -2005.1416310911
Atomization energy at 298.15 K (kcal/mol): -2017.7809173691
Atomization enthalpy at 298.15 K (kcal/mol): -2029.635817397
Atomization free energy at 298.15 K (kcal/mol): -1863.999796775