Molecule SMILES: ON=C1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.72807, 1.3135, 1.02689
Dipole moment mu (Debye): 4.1828
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1143.805
Zero-point vibrational energy (Hartree): 0.112825
Internal energy at 0 K (Hartree): -416.716598
Internal energy at 298.15 K (Hartree): -416.708824
Enthalpy at 298.15 K (Hartree): -416.70788
Free energy at 298.15 K (Hartree): -416.749031
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1507.293560743
Atomization energy at 298.15 K (kcal/mol): -1515.7473619911
Atomization enthalpy at 298.15 K (kcal/mol): -1524.044285989
Atomization free energy at 298.15 K (kcal/mol): -1404.516371669