Molecule SMILES: N=COC1CC2COC12
Rotational constants A, B, C (GHz): 3.36232, 1.23274, 1.05285
Dipole moment mu (Debye): 4.0182
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1168.496
Zero-point vibrational energy (Hartree): 0.147832
Internal energy at 0 K (Hartree): -439.036657
Internal energy at 298.15 K (Hartree): -439.02844
Enthalpy at 298.15 K (Hartree): -439.027495
Free energy at 298.15 K (Hartree): -439.071326
Heat capacity at 298.15 K (cal/mol K): 29.784
Atomization energy at 0 K (kcal/mol): -1719.719162441
Atomization energy at 298.15 K (kcal/mol): -1730.560635434
Atomization enthalpy at 298.15 K (kcal/mol): -1740.635919938
Atomization free energy at 298.15 K (kcal/mol): -1598.34072408