Molecule SMILES: O=C1C2CC2NC1C#N
Rotational constants A, B, C (GHz): 2.36172, 1.6866, 1.30879
Dipole moment mu (Debye): 5.4668
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 989.8514
Zero-point vibrational energy (Hartree): 0.114037
Internal energy at 0 K (Hartree): -416.812731
Internal energy at 298.15 K (Hartree): -416.805271
Enthalpy at 298.15 K (Hartree): -416.804327
Free energy at 298.15 K (Hartree): -416.845006
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1567.61788344
Atomization energy at 298.15 K (kcal/mol): -1576.2687225141
Atomization enthalpy at 298.15 K (kcal/mol): -1584.565646512
Atomization free energy at 298.15 K (kcal/mol): -1464.7415479441