Molecule SMILES: CC1OC11CNC1=N
Rotational constants A, B, C (GHz): 3.78706, 1.64832, 1.362
Dipole moment mu (Debye): 3.9265
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 939.8087
Zero-point vibrational energy (Hartree): 0.129965
Internal energy at 0 K (Hartree): -379.891777
Internal energy at 298.15 K (Hartree): -379.883997
Enthalpy at 298.15 K (Hartree): -379.883053
Free energy at 298.15 K (Hartree): -379.923728
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1520.725390888
Atomization energy at 298.15 K (kcal/mol): -1530.063352317
Atomization enthalpy at 298.15 K (kcal/mol): -1538.953899829
Atomization free energy at 298.15 K (kcal/mol): -1413.401899109