Molecule SMILES: C1OC2CC1N=COC2
Rotational constants A, B, C (GHz): 2.44443, 2.04582, 1.53776
Dipole moment mu (Debye): 2.0851
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 919.5256
Zero-point vibrational energy (Hartree): 0.151283
Internal energy at 0 K (Hartree): -439.092761
Internal energy at 298.15 K (Hartree): -439.085705
Enthalpy at 298.15 K (Hartree): -439.084761
Free energy at 298.15 K (Hartree): -439.124435
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1754.924927377
Atomization energy at 298.15 K (kcal/mol): -1766.494938319
Atomization enthalpy at 298.15 K (kcal/mol): -1776.570850332
Atomization free energy at 298.15 K (kcal/mol): -1631.667099561