Molecule SMILES: N=C1CC2(CC2C#N)O1
Rotational constants A, B, C (GHz): 3.90944, 1.05112, 0.92932
Dipole moment mu (Debye): 3.3563
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1225.3107
Zero-point vibrational energy (Hartree): 0.112342
Internal energy at 0 K (Hartree): -416.803194
Internal energy at 298.15 K (Hartree): -416.795359
Enthalpy at 298.15 K (Hartree): -416.794414
Free energy at 298.15 K (Hartree): -416.835992
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1561.6333301071
Atomization energy at 298.15 K (kcal/mol): -1570.0488533061
Atomization enthalpy at 298.15 K (kcal/mol): -1578.345149795
Atomization free energy at 298.15 K (kcal/mol): -1459.085181818