Molecule SMILES: CC(C#N)N1C=CC=C1
Rotational constants A, B, C (GHz): 3.29097, 1.15204, 1.03138
Dipole moment mu (Debye): 3.3881
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1198.9539
Zero-point vibrational energy (Hartree): 0.137002
Internal energy at 0 K (Hartree): -380.914679
Internal energy at 298.15 K (Hartree): -380.906288
Enthalpy at 298.15 K (Hartree): -380.905344
Free energy at 298.15 K (Hartree): -380.948598
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1767.924403821
Atomization energy at 298.15 K (kcal/mol): -1777.768765013
Atomization enthalpy at 298.15 K (kcal/mol): -1787.251681021
Atomization free energy at 298.15 K (kcal/mol): -1652.964755021