Molecule SMILES: CC1=C2COC2CCC1
Rotational constants A, B, C (GHz): 2.16267, 1.79327, 1.05045
Dipole moment mu (Debye): 2.0381
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1181.1536
Zero-point vibrational energy (Hartree): 0.184029
Internal energy at 0 K (Hartree): -387.088554
Internal energy at 298.15 K (Hartree): -387.080251
Enthalpy at 298.15 K (Hartree): -387.079307
Free energy at 298.15 K (Hartree): -387.121147
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -2037.222401207
Atomization energy at 298.15 K (kcal/mol): -2050.676821676
Atomization enthalpy at 298.15 K (kcal/mol): -2062.531721704
Atomization free energy at 298.15 K (kcal/mol): -1895.0489420951