Molecule SMILES: CC1C=C2CCC2C1=O
Rotational constants A, B, C (GHz): 2.96972, 1.4534, 1.0824
Dipole moment mu (Debye): 2.3718
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1148.3256
Zero-point vibrational energy (Hartree): 0.159384
Internal energy at 0 K (Hartree): -385.896009
Internal energy at 298.15 K (Hartree): -385.887823
Enthalpy at 298.15 K (Hartree): -385.886879
Free energy at 298.15 K (Hartree): -385.928882
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1916.7413007161
Atomization energy at 298.15 K (kcal/mol): -1928.4920342501
Atomization enthalpy at 298.15 K (kcal/mol): -1939.160942268
Atomization free energy at 298.15 K (kcal/mol): -1788.1145058961