Molecule SMILES: CC1=NON=C(C)C1=N
Rotational constants A, B, C (GHz): 2.49268, 1.73764, 1.03701
Dipole moment mu (Debye): 2.6121
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1113.8258
Zero-point vibrational energy (Hartree): 0.123029
Internal energy at 0 K (Hartree): -434.015757
Internal energy at 298.15 K (Hartree): -434.007459
Enthalpy at 298.15 K (Hartree): -434.006515
Free energy at 298.15 K (Hartree): -434.048563
Heat capacity at 298.15 K (cal/mol K): 31.093
Atomization energy at 0 K (kcal/mol): -1546.071734416
Atomization energy at 298.15 K (kcal/mol): -1555.084646183
Atomization enthalpy at 298.15 K (kcal/mol): -1563.974566186
Atomization free energy at 298.15 K (kcal/mol): -1436.535018394