Molecule SMILES: CC1=CCC2CC12O
Rotational constants A, B, C (GHz): 2.70953, 2.41709, 1.55141
Dipole moment mu (Debye): 1.3088
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 876.6325
Zero-point vibrational energy (Hartree): 0.153605
Internal energy at 0 K (Hartree): -347.805852
Internal energy at 298.15 K (Hartree): -347.798146
Enthalpy at 298.15 K (Hartree): -347.797202
Free energy at 298.15 K (Hartree): -347.837205
Heat capacity at 298.15 K (cal/mol K): 30.206
Atomization energy at 0 K (kcal/mol): -1764.0150227511
Atomization energy at 298.15 K (kcal/mol): -1775.177780352
Atomization enthalpy at 298.15 K (kcal/mol): -1785.254319874
Atomization free energy at 298.15 K (kcal/mol): -1643.561532656