Molecule SMILES: CC1N=C(N)C2OC12
Rotational constants A, B, C (GHz): 3.60126, 2.006, 1.48288
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 863.2804
Zero-point vibrational energy (Hartree): 0.131788
Internal energy at 0 K (Hartree): -379.918422
Internal energy at 298.15 K (Hartree): -379.911286
Enthalpy at 298.15 K (Hartree): -379.910342
Free energy at 298.15 K (Hartree): -379.949377
Heat capacity at 298.15 K (cal/mol K): 27.811
Atomization energy at 0 K (kcal/mol): -1537.445368193
Atomization energy at 298.15 K (kcal/mol): -1547.187445418
Atomization enthalpy at 298.15 K (kcal/mol): -1556.07799293
Atomization free energy at 298.15 K (kcal/mol): -1429.49687745