Molecule SMILES: CC1CN2C(CC#N)C12
Rotational constants A, B, C (GHz): 3.25146, 1.03898, 0.95476
Dipole moment mu (Debye): 5.1079
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1296.7399
Zero-point vibrational energy (Hartree): 0.159853
Internal energy at 0 K (Hartree): -382.034549
Internal energy at 298.15 K (Hartree): -382.025875
Enthalpy at 298.15 K (Hartree): -382.024931
Free energy at 298.15 K (Hartree): -382.068453
Heat capacity at 298.15 K (cal/mol K): 32.312
Atomization energy at 0 K (kcal/mol): -1842.8012877371
Atomization energy at 298.15 K (kcal/mol): -1854.24516937
Atomization enthalpy at 298.15 K (kcal/mol): -1864.914077388
Atomization free energy at 298.15 K (kcal/mol): -1714.46126453