Molecule SMILES: ON=C1C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.06197, 1.79771, 1.08614
Dipole moment mu (Debye): 4.0717
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1080.2837
Zero-point vibrational energy (Hartree): 0.112372
Internal energy at 0 K (Hartree): -416.743748
Internal energy at 298.15 K (Hartree): -416.735791
Enthalpy at 298.15 K (Hartree): -416.734847
Free energy at 298.15 K (Hartree): -416.776482
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1524.330430093
Atomization energy at 298.15 K (kcal/mol): -1532.6693971941
Atomization enthalpy at 298.15 K (kcal/mol): -1540.966321192
Atomization free energy at 298.15 K (kcal/mol): -1421.742121228