Molecule SMILES: CCC1(CN1C)C#N
Rotational constants A, B, C (GHz): 2.46602, 1.9052, 1.34727
Dipole moment mu (Debye): 4.8034
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 991.5261
Zero-point vibrational energy (Hartree): 0.152637
Internal energy at 0 K (Hartree): -343.970351
Internal energy at 298.15 K (Hartree): -343.961536
Enthalpy at 298.15 K (Hartree): -343.960592
Free energy at 298.15 K (Hartree): -344.003412
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1706.364515903
Atomization energy at 298.15 K (kcal/mol): -1716.8307385141
Atomization enthalpy at 298.15 K (kcal/mol): -1726.907278036
Atomization free energy at 298.15 K (kcal/mol): -1586.6226210141