Molecule SMILES: CC1OC2C1C2(O)CO
Rotational constants A, B, C (GHz): 4.27293, 1.00044, 0.96384
Dipole moment mu (Debye): 2.2192
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1290.2284
Zero-point vibrational energy (Hartree): 0.157795
Internal energy at 0 K (Hartree): -460.113276
Internal energy at 298.15 K (Hartree): -460.10437
Enthalpy at 298.15 K (Hartree): -460.103426
Free energy at 298.15 K (Hartree): -460.146617
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -1779.7265930931
Atomization energy at 298.15 K (kcal/mol): -1791.024265129
Atomization enthalpy at 298.15 K (kcal/mol): -1801.693173147
Atomization free energy at 298.15 K (kcal/mol): -1650.8814251411