Molecule SMILES: CCC1CC1CC=O
Rotational constants A, B, C (GHz): 5.72221, 0.84345, 0.79245
Dipole moment mu (Debye): 2.9466
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1467.2542
Zero-point vibrational energy (Hartree): 0.175268
Internal energy at 0 K (Hartree): -349.006094
Internal energy at 298.15 K (Hartree): -348.996825
Enthalpy at 298.15 K (Hartree): -348.995881
Free energy at 298.15 K (Hartree): -349.041058
Heat capacity at 298.15 K (cal/mol K): 32.787
Atomization energy at 0 K (kcal/mol): -1889.3260600151
Atomization energy at 298.15 K (kcal/mol): -1901.2851265371
Atomization enthalpy at 298.15 K (kcal/mol): -1912.547658069
Atomization free energy at 298.15 K (kcal/mol): -1757.7675431471