Molecule SMILES: OC1CC2NC1C2C#N
Rotational constants A, B, C (GHz): 3.28871, 1.28465, 1.13127
Dipole moment mu (Debye): 6.5595
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1094.5801
Zero-point vibrational energy (Hartree): 0.13845
Internal energy at 0 K (Hartree): -417.989048
Internal energy at 298.15 K (Hartree): -417.981521
Enthalpy at 298.15 K (Hartree): -417.980577
Free energy at 298.15 K (Hartree): -418.020995
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1677.9157678791
Atomization energy at 298.15 K (kcal/mol): -1688.3016693381
Atomization enthalpy at 298.15 K (kcal/mol): -1697.784585346
Atomization free energy at 298.15 K (kcal/mol): -1561.462647659