Molecule SMILES: CC1(CC1)C1OCC1O
Rotational constants A, B, C (GHz): 2.45844, 1.48514, 1.18572
Dipole moment mu (Debye): 2.5344
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1143.5738
Zero-point vibrational energy (Hartree): 0.181229
Internal energy at 0 K (Hartree): -424.190276
Internal energy at 298.15 K (Hartree): -424.180875
Enthalpy at 298.15 K (Hartree): -424.179931
Free energy at 298.15 K (Hartree): -424.224491
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -1964.3780189421
Atomization energy at 298.15 K (kcal/mol): -1977.1428070201
Atomization enthalpy at 298.15 K (kcal/mol): -1988.9977070481
Atomization free energy at 298.15 K (kcal/mol): -1822.9663557561