Molecule SMILES: C1CN=C(NC=C1)C#N
Rotational constants A, B, C (GHz): 3.51483, 1.23045, 0.95096
Dipole moment mu (Debye): 4.8079
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1188.929
Zero-point vibrational energy (Hartree): 0.1269
Internal energy at 0 K (Hartree): -396.95222
Internal energy at 298.15 K (Hartree): -396.944301
Enthalpy at 298.15 K (Hartree): -396.943357
Free energy at 298.15 K (Hartree): -396.984922
Heat capacity at 298.15 K (cal/mol K): 29.544
Atomization energy at 0 K (kcal/mol): -1642.877547846
Atomization energy at 298.15 K (kcal/mol): -1652.128913033
Atomization enthalpy at 298.15 K (kcal/mol): -1661.018833036
Atomization free energy at 298.15 K (kcal/mol): -1533.53159456