Molecule SMILES: C1C=C(CC(=O)N1)C#N
Rotational constants A, B, C (GHz): 3.28823, 1.16568, 0.86972
Dipole moment mu (Debye): 4.8035
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0527
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1235.2417
Zero-point vibrational energy (Hartree): 0.114487
Internal energy at 0 K (Hartree): -416.871937
Internal energy at 298.15 K (Hartree): -416.863983
Enthalpy at 298.15 K (Hartree): -416.863039
Free energy at 298.15 K (Hartree): -416.905207
Heat capacity at 298.15 K (cal/mol K): 28.79
Atomization energy at 0 K (kcal/mol): -1604.7701812941
Atomization energy at 298.15 K (kcal/mol): -1613.1110309221
Atomization enthalpy at 298.15 K (kcal/mol): -1621.40795492
Atomization free energy at 298.15 K (kcal/mol): -1502.5182172531