Molecule SMILES: CC1=C(C=NO1)C1CN1
Rotational constants A, B, C (GHz): 2.93443, 1.36114, 0.98407
Dipole moment mu (Debye): 2.7512
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1174.8133
Zero-point vibrational energy (Hartree): 0.136862
Internal energy at 0 K (Hartree): -417.9787
Internal energy at 298.15 K (Hartree): -417.970495
Enthalpy at 298.15 K (Hartree): -417.969551
Free energy at 298.15 K (Hartree): -418.012389
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1671.422304747
Atomization energy at 298.15 K (kcal/mol): -1681.3827551041
Atomization enthalpy at 298.15 K (kcal/mol): -1690.8656711121
Atomization free energy at 298.15 K (kcal/mol): -1556.062305205