Molecule SMILES: C1CC1OC2(CC2)CO
Rotational constants A, B, C (GHz): 2.45649, 1.27639, 0.99237
Dipole moment mu (Debye): 2.0263
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1278.7677
Zero-point vibrational energy (Hartree): 0.180895
Internal energy at 0 K (Hartree): -424.178905
Internal energy at 298.15 K (Hartree): -424.169496
Enthalpy at 298.15 K (Hartree): -424.168552
Free energy at 298.15 K (Hartree): -424.213366
Heat capacity at 298.15 K (cal/mol K): 35.75
Atomization energy at 0 K (kcal/mol): -1957.242614103
Atomization energy at 298.15 K (kcal/mol): -1970.002382109
Atomization enthalpy at 298.15 K (kcal/mol): -1981.857282137
Atomization free energy at 298.15 K (kcal/mol): -1815.985318131