Molecule SMILES: CCC12OCC1C2(C)O
Rotational constants A, B, C (GHz): 2.03802, 1.61438, 1.2284
Dipole moment mu (Debye): 2.1056
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1155.2786
Zero-point vibrational energy (Hartree): 0.180166
Internal energy at 0 K (Hartree): -424.187919
Internal energy at 298.15 K (Hartree): -424.17823
Enthalpy at 298.15 K (Hartree): -424.177285
Free energy at 298.15 K (Hartree): -424.222004
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -1962.8989802291
Atomization energy at 298.15 K (kcal/mol): -1975.483045715
Atomization enthalpy at 298.15 K (kcal/mol): -1987.337318234
Atomization free energy at 298.15 K (kcal/mol): -1821.4057408731