Molecule SMILES: C1C(=CC(=O)N1)CC#N
Rotational constants A, B, C (GHz): 4.81305, 0.88395, 0.8067
Dipole moment mu (Debye): 2.9222
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1352.0901
Zero-point vibrational energy (Hartree): 0.113575
Internal energy at 0 K (Hartree): -416.870466
Internal energy at 298.15 K (Hartree): -416.862243
Enthalpy at 298.15 K (Hartree): -416.861299
Free energy at 298.15 K (Hartree): -416.904313
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1603.8471155551
Atomization energy at 298.15 K (kcal/mol): -1612.0191652621
Atomization enthalpy at 298.15 K (kcal/mol): -1620.31608926
Atomization free energy at 298.15 K (kcal/mol): -1501.9572242071