Molecule SMILES: O=C1CC2OC=NC12
Rotational constants A, B, C (GHz): 4.35093, 2.05671, 1.62142
Dipole moment mu (Debye): 3.169
Isotropic polarizability alpha (Bohr^3): 58.08
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 754.6103
Zero-point vibrational energy (Hartree): 0.096523
Internal energy at 0 K (Hartree): -398.612556
Internal energy at 298.15 K (Hartree): -398.606506
Enthalpy at 298.15 K (Hartree): -398.605562
Free energy at 298.15 K (Hartree): -398.643053
Heat capacity at 298.15 K (cal/mol K): 22.737
Atomization energy at 0 K (kcal/mol): -1358.125258808
Atomization energy at 298.15 K (kcal/mol): -1365.8831525751
Atomization enthalpy at 298.15 K (kcal/mol): -1372.994712072
Atomization free energy at 298.15 K (kcal/mol): -1269.9978948481