Molecule SMILES: C1OC2=NCCOC12
Rotational constants A, B, C (GHz): 3.93971, 2.23572, 1.56578
Dipole moment mu (Debye): 2.2915
Isotropic polarizability alpha (Bohr^3): 61.63
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 789.7625
Zero-point vibrational energy (Hartree): 0.121078
Internal energy at 0 K (Hartree): -399.774852
Internal energy at 298.15 K (Hartree): -399.768539
Enthalpy at 298.15 K (Hartree): -399.767595
Free energy at 298.15 K (Hartree): -399.805364
Heat capacity at 298.15 K (cal/mol K): 24.066
Atomization energy at 0 K (kcal/mol): -1459.624839558
Atomization energy at 298.15 K (kcal/mol): -1468.994803946
Atomization enthalpy at 298.15 K (kcal/mol): -1477.292355453
Atomization free energy at 298.15 K (kcal/mol): -1358.135926461