Molecule SMILES: O=CC1(NCC=C1)C#N
Rotational constants A, B, C (GHz): 2.52259, 1.46061, 1.19512
Dipole moment mu (Debye): 5.3413
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1061.6888
Zero-point vibrational energy (Hartree): 0.112256
Internal energy at 0 K (Hartree): -416.817649
Internal energy at 298.15 K (Hartree): -416.809349
Enthalpy at 298.15 K (Hartree): -416.808405
Free energy at 298.15 K (Hartree): -416.851215
Heat capacity at 298.15 K (cal/mol K): 29.731
Atomization energy at 0 K (kcal/mol): -1570.7039727021
Atomization energy at 298.15 K (kcal/mol): -1578.827704216
Atomization enthalpy at 298.15 K (kcal/mol): -1587.124628214
Atomization free energy at 298.15 K (kcal/mol): -1468.6377513251