Molecule SMILES: CC1C(C)(N)C1(N)C#N
Rotational constants A, B, C (GHz): 2.06342, 1.44132, 1.19598
Dipole moment mu (Debye): 4.9697
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1173.567
Zero-point vibrational energy (Hartree): 0.169847
Internal energy at 0 K (Hartree): -399.324309
Internal energy at 298.15 K (Hartree): -399.313861
Enthalpy at 298.15 K (Hartree): -399.312917
Free energy at 298.15 K (Hartree): -399.35889
Heat capacity at 298.15 K (cal/mol K): 38.634
Atomization energy at 0 K (kcal/mol): -1875.6815043191
Atomization energy at 298.15 K (kcal/mol): -1886.900110221
Atomization enthalpy at 298.15 K (kcal/mol): -1898.162014244
Atomization free energy at 298.15 K (kcal/mol): -1740.7727169