Molecule SMILES: C1C(=NO)COC=N1
Rotational constants A, B, C (GHz): 4.39905, 1.62429, 1.2542
Dipole moment mu (Debye): 1.826
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 910.7777
Zero-point vibrational energy (Hartree): 0.108119
Internal energy at 0 K (Hartree): -415.820763
Internal energy at 298.15 K (Hartree): -415.813614
Enthalpy at 298.15 K (Hartree): -415.812669
Free energy at 298.15 K (Hartree): -415.852638
Heat capacity at 298.15 K (cal/mol K): 25.844
Atomization energy at 0 K (kcal/mol): -1339.830233913
Atomization energy at 298.15 K (kcal/mol): -1347.786420524
Atomization enthalpy at 298.15 K (kcal/mol): -1355.490348517
Atomization free energy at 298.15 K (kcal/mol): -1245.57398955