Molecule SMILES: CC1=C2CC3C2C3C1=O
Rotational constants A, B, C (GHz): 2.76639, 1.89645, 1.31948
Dipole moment mu (Debye): 3.4885
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1546
Electronic spatial extent r2 (Bohr^2): 970.8275
Zero-point vibrational energy (Hartree): 0.135632
Internal energy at 0 K (Hartree): -384.624577
Internal energy at 298.15 K (Hartree): -384.617113
Enthalpy at 298.15 K (Hartree): -384.616168
Free energy at 298.15 K (Hartree): -384.65655
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1746.7578977421
Atomization energy at 298.15 K (kcal/mol): -1757.1845872861
Atomization enthalpy at 298.15 K (kcal/mol): -1766.666875785
Atomization free energy at 298.15 K (kcal/mol): -1630.9373065941