Molecule SMILES: CC1N=C(N)OC1C#C
Rotational constants A, B, C (GHz): 2.58156, 1.41918, 1.05166
Dipole moment mu (Debye): 1.3529
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1157.7193
Zero-point vibrational energy (Hartree): 0.135634
Internal energy at 0 K (Hartree): -417.998532
Internal energy at 298.15 K (Hartree): -417.989691
Enthalpy at 298.15 K (Hartree): -417.988747
Free energy at 298.15 K (Hartree): -418.032293
Heat capacity at 298.15 K (cal/mol K): 33.306
Atomization energy at 0 K (kcal/mol): -1683.867063235
Atomization energy at 298.15 K (kcal/mol): -1693.428417868
Atomization enthalpy at 298.15 K (kcal/mol): -1702.911333876
Atomization free energy at 298.15 K (kcal/mol): -1568.552244341