Molecule SMILES: CC1(O)C2CC1OCO2
Rotational constants A, B, C (GHz): 2.76094, 1.66467, 1.55234
Dipole moment mu (Debye): 2.1849
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 962.7355
Zero-point vibrational energy (Hartree): 0.159798
Internal energy at 0 K (Hartree): -460.139371
Internal energy at 298.15 K (Hartree): -460.131469
Enthalpy at 298.15 K (Hartree): -460.130525
Free energy at 298.15 K (Hartree): -460.171152
Heat capacity at 298.15 K (cal/mol K): 31.819
Atomization energy at 0 K (kcal/mol): -1796.1014404481
Atomization energy at 298.15 K (kcal/mol): -1808.0291315201
Atomization enthalpy at 298.15 K (kcal/mol): -1818.698039538
Atomization free energy at 298.15 K (kcal/mol): -1666.2773584561