Molecule SMILES: C1CC1C2(COC2)O
Rotational constants A, B, C (GHz): 3.96855, 1.49336, 1.437
Dipole moment mu (Debye): 0.7725
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 953.0774
Zero-point vibrational energy (Hartree): 0.153158
Internal energy at 0 K (Hartree): -384.898622
Internal energy at 298.15 K (Hartree): -384.890683
Enthalpy at 298.15 K (Hartree): -384.889739
Free energy at 298.15 K (Hartree): -384.931102
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1685.553179918
Atomization energy at 298.15 K (kcal/mol): -1696.5691004131
Atomization enthalpy at 298.15 K (kcal/mol): -1706.645639935
Atomization free energy at 298.15 K (kcal/mol): -1565.5508687941