Molecule SMILES: C#CC12CC1OC=NC2
Rotational constants A, B, C (GHz): 3.42833, 1.37585, 1.16134
Dipole moment mu (Debye): 1.5573
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1056.2279
Zero-point vibrational energy (Hartree): 0.124719
Internal energy at 0 K (Hartree): -400.70812
Internal energy at 298.15 K (Hartree): -400.700439
Enthalpy at 298.15 K (Hartree): -400.699495
Free energy at 298.15 K (Hartree): -400.740268
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1650.5777107851
Atomization energy at 298.15 K (kcal/mol): -1659.9790506231
Atomization enthalpy at 298.15 K (kcal/mol): -1668.868970626
Atomization free energy at 298.15 K (kcal/mol): -1541.2443076791