Molecule SMILES: N#CC12CC3OC1C23
Rotational constants A, B, C (GHz): 5.5665, 1.70148, 1.55417
Dipole moment mu (Debye): 3.7185
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 792.2817
Zero-point vibrational energy (Hartree): 0.096541
Internal energy at 0 K (Hartree): -361.404611
Internal energy at 298.15 K (Hartree): -361.39869
Enthalpy at 298.15 K (Hartree): -361.397746
Free energy at 298.15 K (Hartree): -361.434618
Heat capacity at 298.15 K (cal/mol K): 23.015
Atomization energy at 0 K (kcal/mol): -1364.313752566
Atomization energy at 298.15 K (kcal/mol): -1372.153222503
Atomization enthalpy at 298.15 K (kcal/mol): -1379.264782
Atomization free energy at 298.15 K (kcal/mol): -1276.134932868