Molecule SMILES: N=C1OCC1C1COC1
Rotational constants A, B, C (GHz): 3.44683, 1.10602, 0.88588
Dipole moment mu (Debye): 2.6241
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1278.1803
Zero-point vibrational energy (Hartree): 0.148394
Internal energy at 0 K (Hartree): -439.054002
Internal energy at 298.15 K (Hartree): -439.045684
Enthalpy at 298.15 K (Hartree): -439.04474
Free energy at 298.15 K (Hartree): -439.088547
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1730.6033060461
Atomization energy at 298.15 K (kcal/mol): -1741.38140063
Atomization enthalpy at 298.15 K (kcal/mol): -1751.457312643
Atomization free energy at 298.15 K (kcal/mol): -1609.1470565691