Molecule SMILES: COCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.26204, 0.9538, 0.92002
Dipole moment mu (Debye): 0.7729
Isotropic polarizability alpha (Bohr^3): 82.66
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1376.5224
Zero-point vibrational energy (Hartree): 0.183082
Internal energy at 0 K (Hartree): -387.022455
Internal energy at 298.15 K (Hartree): -387.01411
Enthalpy at 298.15 K (Hartree): -387.013166
Free energy at 298.15 K (Hartree): -387.056042
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1995.744683816
Atomization energy at 298.15 K (kcal/mol): -2009.172748907
Atomization enthalpy at 298.15 K (kcal/mol): -2021.027648935
Atomization free energy at 298.15 K (kcal/mol): -1854.19496865