Molecule SMILES: C(C1CO1)C12CC1OC2
Rotational constants A, B, C (GHz): 4.19227, 0.97606, 0.88679
Dipole moment mu (Debye): 3.0936
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1331.373
Zero-point vibrational energy (Hartree): 0.158618
Internal energy at 0 K (Hartree): -422.952238
Internal energy at 298.15 K (Hartree): -422.943967
Enthalpy at 298.15 K (Hartree): -422.943023
Free energy at 298.15 K (Hartree): -422.986132
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1815.3496515141
Atomization energy at 298.15 K (kcal/mol): -1827.046419274
Atomization enthalpy at 298.15 K (kcal/mol): -1837.715327292
Atomization free energy at 298.15 K (kcal/mol): -1687.107519711