Molecule SMILES: CC1CN2CC12CC#N
Rotational constants A, B, C (GHz): 2.71296, 1.26948, 1.02193
Dipole moment mu (Debye): 2.8662
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1210.6164
Zero-point vibrational energy (Hartree): 0.159423
Internal energy at 0 K (Hartree): -382.04581
Internal energy at 298.15 K (Hartree): -382.037053
Enthalpy at 298.15 K (Hartree): -382.036109
Free energy at 298.15 K (Hartree): -382.079753
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1849.8676665861
Atomization energy at 298.15 K (kcal/mol): -1861.2594649721
Atomization enthalpy at 298.15 K (kcal/mol): -1871.92837299
Atomization free energy at 298.15 K (kcal/mol): -1721.55211623