Molecule SMILES: CC1=C(C)C=NC(=N)O1
Rotational constants A, B, C (GHz): 2.95938, 1.45708, 0.98832
Dipole moment mu (Debye): 4.8934
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 1176.3842
Zero-point vibrational energy (Hartree): 0.135478
Internal energy at 0 K (Hartree): -418.050802
Internal energy at 298.15 K (Hartree): -418.041914
Enthalpy at 298.15 K (Hartree): -418.04097
Free energy at 298.15 K (Hartree): -418.085547
Heat capacity at 298.15 K (cal/mol K): 31.57
Atomization energy at 0 K (kcal/mol): -1716.666958665
Atomization energy at 298.15 K (kcal/mol): -1726.1988203751
Atomization enthalpy at 298.15 K (kcal/mol): -1735.6817363831
Atomization free energy at 298.15 K (kcal/mol): -1601.9696086271