Molecule SMILES: CC1(C)NC(C=C1)C#N
Rotational constants A, B, C (GHz): 3.11144, 1.20441, 1.0996
Dipole moment mu (Debye): 3.4257
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1185.5437
Zero-point vibrational energy (Hartree): 0.159128
Internal energy at 0 K (Hartree): -382.090289
Internal energy at 298.15 K (Hartree): -382.0813
Enthalpy at 298.15 K (Hartree): -382.080356
Free energy at 298.15 K (Hartree): -382.12385
Heat capacity at 298.15 K (cal/mol K): 34.161
Atomization energy at 0 K (kcal/mol): -1877.778639397
Atomization energy at 298.15 K (kcal/mol): -1889.0248556951
Atomization enthalpy at 298.15 K (kcal/mol): -1899.693763713
Atomization free energy at 298.15 K (kcal/mol): -1749.223380603