Molecule SMILES: N=COC1CC2OCC12
Rotational constants A, B, C (GHz): 4.09757, 0.97885, 0.90695
Dipole moment mu (Debye): 3.9296
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1310.3903
Zero-point vibrational energy (Hartree): 0.14769
Internal energy at 0 K (Hartree): -439.038932
Internal energy at 298.15 K (Hartree): -439.030666
Enthalpy at 298.15 K (Hartree): -439.029722
Free energy at 298.15 K (Hartree): -439.073501
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1721.146745416
Atomization energy at 298.15 K (kcal/mol): -1731.9574704681
Atomization enthalpy at 298.15 K (kcal/mol): -1742.033382481
Atomization free energy at 298.15 K (kcal/mol): -1599.7055561551