Molecule SMILES: OC1CC=C2CCC12O
Rotational constants A, B, C (GHz): 2.28851, 1.64611, 1.5291
Dipole moment mu (Debye): 2.6184
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1005.6143
Zero-point vibrational energy (Hartree): 0.158996
Internal energy at 0 K (Hartree): -422.999822
Internal energy at 298.15 K (Hartree): -422.991456
Enthalpy at 298.15 K (Hartree): -422.990511
Free energy at 298.15 K (Hartree): -423.032256
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1845.2090397701
Atomization energy at 298.15 K (kcal/mol): -1856.8461941751
Atomization enthalpy at 298.15 K (kcal/mol): -1867.514474684
Atomization free energy at 298.15 K (kcal/mol): -1716.050744827