Molecule SMILES: COCC12CC1C(C)C2
Rotational constants A, B, C (GHz): 4.79948, 0.82688, 0.78353
Dipole moment mu (Debye): 1.132
Isotropic polarizability alpha (Bohr^3): 87.51
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1585.0415
Zero-point vibrational energy (Hartree): 0.204728
Internal energy at 0 K (Hartree): -388.25505
Internal energy at 298.15 K (Hartree): -388.245226
Enthalpy at 298.15 K (Hartree): -388.244282
Free energy at 298.15 K (Hartree): -388.289999
Heat capacity at 298.15 K (cal/mol K): 36.45
Atomization energy at 0 K (kcal/mol): -2141.357519757
Atomization energy at 298.15 K (kcal/mol): -2155.6346045251
Atomization enthalpy at 298.15 K (kcal/mol): -2168.675496563
Atomization free energy at 298.15 K (kcal/mol): -1987.291510077