Molecule SMILES: CCC1C(C)C(O)C1=O
Rotational constants A, B, C (GHz): 2.59163, 1.2253, 0.97079
Dipole moment mu (Debye): 2.2302
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1300.879
Zero-point vibrational energy (Hartree): 0.180361
Internal energy at 0 K (Hartree): -424.239132
Internal energy at 298.15 K (Hartree): -424.228951
Enthalpy at 298.15 K (Hartree): -424.228007
Free energy at 298.15 K (Hartree): -424.274208
Heat capacity at 298.15 K (cal/mol K): 37.007
Atomization energy at 0 K (kcal/mol): -1995.0355986461
Atomization energy at 298.15 K (kcal/mol): -2007.3109297041
Atomization enthalpy at 298.15 K (kcal/mol): -2019.165829732
Atomization free energy at 298.15 K (kcal/mol): -1854.1642207091