Molecule SMILES: CCC1(CC#N)CN1C
Rotational constants A, B, C (GHz): 1.91665, 1.31753, 1.02785
Dipole moment mu (Debye): 4.3051
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1303.5658
Zero-point vibrational energy (Hartree): 0.181132
Internal energy at 0 K (Hartree): -383.261664
Internal energy at 298.15 K (Hartree): -383.251545
Enthalpy at 298.15 K (Hartree): -383.2506
Free energy at 298.15 K (Hartree): -383.297117
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -1984.975374358
Atomization energy at 298.15 K (kcal/mol): -1997.2896109741
Atomization enthalpy at 298.15 K (kcal/mol): -2009.143883493
Atomization free energy at 298.15 K (kcal/mol): -1844.2364008201