Molecule SMILES: CC1=C(CC(=O)N1)C#N
Rotational constants A, B, C (GHz): 3.03856, 1.23808, 0.88936
Dipole moment mu (Debye): 4.0141
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1220.8651
Zero-point vibrational energy (Hartree): 0.113
Internal energy at 0 K (Hartree): -416.888692
Internal energy at 298.15 K (Hartree): -416.880371
Enthalpy at 298.15 K (Hartree): -416.879427
Free energy at 298.15 K (Hartree): -416.921771
Heat capacity at 298.15 K (cal/mol K): 30.303
Atomization energy at 0 K (kcal/mol): -1615.2840945891
Atomization energy at 298.15 K (kcal/mol): -1623.3946484141
Atomization enthalpy at 298.15 K (kcal/mol): -1631.6915724121
Atomization free energy at 298.15 K (kcal/mol): -1512.912276329