Molecule SMILES: N=C1OC2CC2O1
Rotational constants A, B, C (GHz): 6.63738, 2.64943, 2.18299
Dipole moment mu (Debye): 4.1001
Isotropic polarizability alpha (Bohr^3): 50.79
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 590.6214
Zero-point vibrational energy (Hartree): 0.091371
Internal energy at 0 K (Hartree): -360.506446
Internal energy at 298.15 K (Hartree): -360.501147
Enthalpy at 298.15 K (Hartree): -360.500203
Free energy at 298.15 K (Hartree): -360.53549
Heat capacity at 298.15 K (cal/mol K): 20.29
Atomization energy at 0 K (kcal/mol): -1195.388329766
Atomization energy at 298.15 K (kcal/mol): -1202.728302539
Atomization enthalpy at 298.15 K (kcal/mol): -1209.24749354
Atomization free energy at 298.15 K (kcal/mol): -1115.476313634