Molecule SMILES: O=C1CC2CC3OCC123
Rotational constants A, B, C (GHz): 2.83863, 1.69455, 1.25237
Dipole moment mu (Debye): 2.4377
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 998.3655
Zero-point vibrational energy (Hartree): 0.136309
Internal energy at 0 K (Hartree): -421.788296
Internal energy at 298.15 K (Hartree): -421.78108
Enthalpy at 298.15 K (Hartree): -421.780136
Free energy at 298.15 K (Hartree): -421.820123
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1712.8171909501
Atomization energy at 298.15 K (kcal/mol): -1723.398875217
Atomization enthalpy at 298.15 K (kcal/mol): -1732.8817912251
Atomization free energy at 298.15 K (kcal/mol): -1596.6489598161