Molecule SMILES: OC1C2OC=NCC12O
Rotational constants A, B, C (GHz): 2.31475, 1.77579, 1.48729
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 944.1827
Zero-point vibrational energy (Hartree): 0.124088
Internal energy at 0 K (Hartree): -474.996552
Internal energy at 298.15 K (Hartree): -474.98845
Enthalpy at 298.15 K (Hartree): -474.987506
Free energy at 298.15 K (Hartree): -475.029012
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1558.2196811471
Atomization energy at 298.15 K (kcal/mol): -1567.355584678
Atomization enthalpy at 298.15 K (kcal/mol): -1576.245504681
Atomization free energy at 298.15 K (kcal/mol): -1448.570013505