Molecule SMILES: COC1C(C)C11COC1
Rotational constants A, B, C (GHz): 2.75444, 1.13775, 0.99811
Dipole moment mu (Debye): 2.8757
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1305.5413
Zero-point vibrational energy (Hartree): 0.180796
Internal energy at 0 K (Hartree): -424.172938
Internal energy at 298.15 K (Hartree): -424.163247
Enthalpy at 298.15 K (Hartree): -424.162302
Free energy at 298.15 K (Hartree): -424.207689
Heat capacity at 298.15 K (cal/mol K): 34.932
Atomization energy at 0 K (kcal/mol): -1953.4982679001
Atomization energy at 298.15 K (kcal/mol): -1966.081078368
Atomization enthalpy at 298.15 K (kcal/mol): -1977.935350887
Atomization free energy at 298.15 K (kcal/mol): -1812.422949538