Molecule SMILES: CCC1CN1CC#N
Rotational constants A, B, C (GHz): 6.42535, 0.92832, 0.87315
Dipole moment mu (Debye): 4.9243
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1326.8847
Zero-point vibrational energy (Hartree): 0.153136
Internal energy at 0 K (Hartree): -343.965789
Internal energy at 298.15 K (Hartree): -343.957031
Enthalpy at 298.15 K (Hartree): -343.956087
Free energy at 298.15 K (Hartree): -343.999846
Heat capacity at 298.15 K (cal/mol K): 30.972
Atomization energy at 0 K (kcal/mol): -1703.501819845
Atomization energy at 298.15 K (kcal/mol): -1714.003810469
Atomization enthalpy at 298.15 K (kcal/mol): -1724.080349991
Atomization free energy at 298.15 K (kcal/mol): -1584.38492392