Molecule SMILES: C#CC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.84033, 1.7808, 1.54326
Dipole moment mu (Debye): 1.6908
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 805.5841
Zero-point vibrational energy (Hartree): 0.095546
Internal energy at 0 K (Hartree): -361.417456
Internal energy at 298.15 K (Hartree): -361.411038
Enthalpy at 298.15 K (Hartree): -361.410094
Free energy at 298.15 K (Hartree): -361.447809
Heat capacity at 298.15 K (cal/mol K): 24.951
Atomization energy at 0 K (kcal/mol): -1372.3741056711
Atomization energy at 298.15 K (kcal/mol): -1379.9017036351
Atomization enthalpy at 298.15 K (kcal/mol): -1387.013263132
Atomization free energy at 298.15 K (kcal/mol): -1284.4124040871