Molecule SMILES: C#CC12NC1CC21CC1
Rotational constants A, B, C (GHz): 2.34234, 1.70957, 1.19993
Dipole moment mu (Debye): 1.3443
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1076.6456
Zero-point vibrational energy (Hartree): 0.146884
Internal energy at 0 K (Hartree): -364.717185
Internal energy at 298.15 K (Hartree): -364.709044
Enthalpy at 298.15 K (Hartree): -364.708099
Free energy at 298.15 K (Hartree): -364.749584
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1792.599312719
Atomization energy at 298.15 K (kcal/mol): -1803.4897314141
Atomization enthalpy at 298.15 K (kcal/mol): -1813.565015918
Atomization free energy at 298.15 K (kcal/mol): -1670.3084762721