Molecule SMILES: O=CNCC1COC=N1
Rotational constants A, B, C (GHz): 5.34894, 0.79234, 0.71652
Dipole moment mu (Debye): 3.1281
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1500.7645
Zero-point vibrational energy (Hartree): 0.137802
Internal energy at 0 K (Hartree): -455.182633
Internal energy at 298.15 K (Hartree): -455.174196
Enthalpy at 298.15 K (Hartree): -455.173252
Free energy at 298.15 K (Hartree): -455.217442
Heat capacity at 298.15 K (cal/mol K): 29.493
Atomization energy at 0 K (kcal/mol): -1662.7162448811
Atomization energy at 298.15 K (kcal/mol): -1672.5304856411
Atomization enthalpy at 298.15 K (kcal/mol): -1682.013401649
Atomization free energy at 298.15 K (kcal/mol): -1547.8030317471