Molecule SMILES: COCC12CC1CC2C
Rotational constants A, B, C (GHz): 3.23429, 0.97669, 0.87097
Dipole moment mu (Debye): 1.1972
Isotropic polarizability alpha (Bohr^3): 87.01
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1470.8737
Zero-point vibrational energy (Hartree): 0.204762
Internal energy at 0 K (Hartree): -388.254763
Internal energy at 298.15 K (Hartree): -388.244949
Enthalpy at 298.15 K (Hartree): -388.244005
Free energy at 298.15 K (Hartree): -388.28971
Heat capacity at 298.15 K (cal/mol K): 36.445
Atomization energy at 0 K (kcal/mol): -2141.1774246741
Atomization energy at 298.15 K (kcal/mol): -2155.4607845321
Atomization enthalpy at 298.15 K (kcal/mol): -2168.50167657
Atomization free energy at 298.15 K (kcal/mol): -1987.1101599761