Molecule SMILES: O=CC1=NCC(N1)C#N
Rotational constants A, B, C (GHz): 3.10807, 1.16766, 0.96219
Dipole moment mu (Debye): 2.9271
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1178.9312
Zero-point vibrational energy (Hartree): 0.101917
Internal energy at 0 K (Hartree): -432.894532
Internal energy at 298.15 K (Hartree): -432.886634
Enthalpy at 298.15 K (Hartree): -432.88569
Free energy at 298.15 K (Hartree): -432.927677
Heat capacity at 298.15 K (cal/mol K): 28.074
Atomization energy at 0 K (kcal/mol): -1470.3445758051
Atomization energy at 298.15 K (kcal/mol): -1477.8313856841
Atomization enthalpy at 298.15 K (kcal/mol): -1485.535313677
Atomization free energy at 298.15 K (kcal/mol): -1374.3915471061