Molecule SMILES: N=C1COC2CC2CO1
Rotational constants A, B, C (GHz): 3.11555, 1.49298, 1.17556
Dipole moment mu (Debye): 2.7332
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1062.2491
Zero-point vibrational energy (Hartree): 0.149496
Internal energy at 0 K (Hartree): -439.067047
Internal energy at 298.15 K (Hartree): -439.059439
Enthalpy at 298.15 K (Hartree): -439.058494
Free energy at 298.15 K (Hartree): -439.099334
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1738.789160951
Atomization energy at 298.15 K (kcal/mol): -1750.012786925
Atomization enthalpy at 298.15 K (kcal/mol): -1760.088071429
Atomization free energy at 298.15 K (kcal/mol): -1615.915996152