Molecule SMILES: CC1CC2(CC2)C1=O
Rotational constants A, B, C (GHz): 3.57033, 1.67546, 1.3346
Dipole moment mu (Debye): 2.7552
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 978.6508
Zero-point vibrational energy (Hartree): 0.152951
Internal energy at 0 K (Hartree): -347.808255
Internal energy at 298.15 K (Hartree): -347.800161
Enthalpy at 298.15 K (Hartree): -347.799217
Free energy at 298.15 K (Hartree): -347.840974
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1765.522926878
Atomization energy at 298.15 K (kcal/mol): -1776.4422109871
Atomization enthalpy at 298.15 K (kcal/mol): -1786.518750509
Atomization free energy at 298.15 K (kcal/mol): -1645.9266140771