Molecule SMILES: COCC1CC2(C1)CC2
Rotational constants A, B, C (GHz): 5.34467, 0.6994, 0.67664
Dipole moment mu (Debye): 0.9538
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1769.1643
Zero-point vibrational energy (Hartree): 0.204845
Internal energy at 0 K (Hartree): -388.254762
Internal energy at 298.15 K (Hartree): -388.245035
Enthalpy at 298.15 K (Hartree): -388.244091
Free energy at 298.15 K (Hartree): -388.290211
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -2141.1767971651
Atomization energy at 298.15 K (kcal/mol): -2155.514750306
Atomization enthalpy at 298.15 K (kcal/mol): -2168.555642344
Atomization free energy at 298.15 K (kcal/mol): -1987.4245419851