Molecule SMILES: C1C2OC1C1N=COC21
Rotational constants A, B, C (GHz): 3.61124, 1.78858, 1.58724
Dipole moment mu (Debye): 1.1859
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 850.8471
Zero-point vibrational energy (Hartree): 0.128213
Internal energy at 0 K (Hartree): -437.872045
Internal energy at 298.15 K (Hartree): -437.866175
Enthalpy at 298.15 K (Hartree): -437.865231
Free energy at 298.15 K (Hartree): -437.902154
Heat capacity at 298.15 K (cal/mol K): 24.394
Atomization energy at 0 K (kcal/mol): -1616.7662708471
Atomization energy at 298.15 K (kcal/mol): -1627.303401975
Atomization enthalpy at 298.15 K (kcal/mol): -1636.193321978
Atomization free energy at 298.15 K (kcal/mol): -1505.8973532181