Molecule SMILES: C1CC1NC(=N)C#N
Rotational constants A, B, C (GHz): 5.50395, 1.12801, 0.99153
Dipole moment mu (Debye): 3.0775
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1141.7078
Zero-point vibrational energy (Hartree): 0.119298
Internal energy at 0 K (Hartree): -358.839263
Internal energy at 298.15 K (Hartree): -358.831216
Enthalpy at 298.15 K (Hartree): -358.830272
Free energy at 298.15 K (Hartree): -358.872404
Heat capacity at 298.15 K (cal/mol K): 28.684
Atomization energy at 0 K (kcal/mol): -1475.844064681
Atomization energy at 298.15 K (kcal/mol): -1484.125928463
Atomization enthalpy at 298.15 K (kcal/mol): -1492.42347997
Atomization free energy at 298.15 K (kcal/mol): -1375.900706251