Molecule SMILES: ON=C1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.78709, 1.3096, 1.02839
Dipole moment mu (Debye): 3.9514
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1126.0348
Zero-point vibrational energy (Hartree): 0.101138
Internal energy at 0 K (Hartree): -432.74615
Internal energy at 298.15 K (Hartree): -432.738438
Enthalpy at 298.15 K (Hartree): -432.737494
Free energy at 298.15 K (Hartree): -432.778577
Heat capacity at 298.15 K (cal/mol K): 28.748
Atomization energy at 0 K (kcal/mol): -1377.233535367
Atomization energy at 298.15 K (kcal/mol): -1384.83706192
Atomization enthalpy at 298.15 K (kcal/mol): -1392.540989913
Atomization free energy at 298.15 K (kcal/mol): -1280.829955206