Molecule SMILES: C1COC=NCC1=O
Rotational constants A, B, C (GHz): 3.54023, 1.94715, 1.37451
Dipole moment mu (Debye): 2.8652
Isotropic polarizability alpha (Bohr^3): 62.27
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 864.8193
Zero-point vibrational energy (Hartree): 0.119909
Internal energy at 0 K (Hartree): -399.817594
Internal energy at 298.15 K (Hartree): -399.810516
Enthalpy at 298.15 K (Hartree): -399.809571
Free energy at 298.15 K (Hartree): -399.849698
Heat capacity at 298.15 K (cal/mol K): 25.804
Atomization energy at 0 K (kcal/mol): -1486.445829236
Atomization energy at 298.15 K (kcal/mol): -1495.335749239
Atomization enthalpy at 298.15 K (kcal/mol): -1503.632673237
Atomization free energy at 298.15 K (kcal/mol): -1385.955910467