Molecule SMILES: CCC1CC(O1)C(C)=O
Rotational constants A, B, C (GHz): 3.86099, 0.87677, 0.75899
Dipole moment mu (Debye): 1.8584
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1552.1077
Zero-point vibrational energy (Hartree): 0.17968
Internal energy at 0 K (Hartree): -424.23835
Internal energy at 298.15 K (Hartree): -424.228107
Enthalpy at 298.15 K (Hartree): -424.227163
Free energy at 298.15 K (Hartree): -424.275483
Heat capacity at 298.15 K (cal/mol K): 36.005
Atomization energy at 0 K (kcal/mol): -1994.5448866081
Atomization energy at 298.15 K (kcal/mol): -2006.7813121081
Atomization enthalpy at 298.15 K (kcal/mol): -2018.6362121361
Atomization free energy at 298.15 K (kcal/mol): -1854.9642946841