Molecule SMILES: O=C1OCC1C1CC1
Rotational constants A, B, C (GHz): 4.06433, 1.48403, 1.15598
Dipole moment mu (Debye): 4.0391
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1012.5895
Zero-point vibrational energy (Hartree): 0.131075
Internal energy at 0 K (Hartree): -383.750419
Internal energy at 298.15 K (Hartree): -383.743106
Enthalpy at 298.15 K (Hartree): -383.742161
Free energy at 298.15 K (Hartree): -383.782767
Heat capacity at 298.15 K (cal/mol K): 26.622
Atomization energy at 0 K (kcal/mol): -1592.8970835051
Atomization energy at 298.15 K (kcal/mol): -1602.528719146
Atomization enthalpy at 298.15 K (kcal/mol): -1611.418639149
Atomization free energy at 298.15 K (kcal/mol): -1486.182902965