Molecule SMILES: CC1=CC(NCC1)C#N
Rotational constants A, B, C (GHz): 2.70812, 1.21505, 0.89931
Dipole moment mu (Debye): 4.6907
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1305.3219
Zero-point vibrational energy (Hartree): 0.160897
Internal energy at 0 K (Hartree): -382.092615
Internal energy at 298.15 K (Hartree): -382.083959
Enthalpy at 298.15 K (Hartree): -382.083015
Free energy at 298.15 K (Hartree): -382.126048
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1879.2382253311
Atomization energy at 298.15 K (kcal/mol): -1890.6934021261
Atomization enthalpy at 298.15 K (kcal/mol): -1901.362310144
Atomization free energy at 298.15 K (kcal/mol): -1750.6026453851