Molecule SMILES: OC12CC1NC2C#N
Rotational constants A, B, C (GHz): 3.35724, 1.81528, 1.50367
Dipole moment mu (Debye): 3.9035
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 849.4711
Zero-point vibrational energy (Hartree): 0.107371
Internal energy at 0 K (Hartree): -378.672878
Internal energy at 298.15 K (Hartree): -378.665751
Enthalpy at 298.15 K (Hartree): -378.664807
Free energy at 298.15 K (Hartree): -378.704158
Heat capacity at 298.15 K (cal/mol K): 26.901
Atomization energy at 0 K (kcal/mol): -1383.7069182111
Atomization energy at 298.15 K (kcal/mol): -1391.677537529
Atomization enthalpy at 298.15 K (kcal/mol): -1399.382093031
Atomization free energy at 298.15 K (kcal/mol): -1289.3333296651