Molecule SMILES: O=CC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 3.34889, 1.69331, 1.34507
Dipole moment mu (Debye): 2.9147
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 933.9885
Zero-point vibrational energy (Hartree): 0.129032
Internal energy at 0 K (Hartree): -383.711305
Internal energy at 298.15 K (Hartree): -383.703575
Enthalpy at 298.15 K (Hartree): -383.702631
Free energy at 298.15 K (Hartree): -383.743673
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1568.352696479
Atomization energy at 298.15 K (kcal/mol): -1577.722660867
Atomization enthalpy at 298.15 K (kcal/mol): -1586.613208379
Atomization free energy at 298.15 K (kcal/mol): -1461.651066119