Molecule SMILES: CC1(C)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.62234, 2.23374, 1.73544
Dipole moment mu (Debye): 3.0902
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 862.0264
Zero-point vibrational energy (Hartree): 0.15271
Internal energy at 0 K (Hartree): -347.803586
Internal energy at 298.15 K (Hartree): -347.795605
Enthalpy at 298.15 K (Hartree): -347.794661
Free energy at 298.15 K (Hartree): -347.835362
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1762.593087357
Atomization energy at 298.15 K (kcal/mol): -1773.5832799831
Atomization enthalpy at 298.15 K (kcal/mol): -1783.659819505
Atomization free energy at 298.15 K (kcal/mol): -1642.405033569