Molecule SMILES: C#CC1CC11CC2NC12
Rotational constants A, B, C (GHz): 3.37624, 1.19401, 1.09225
Dipole moment mu (Debye): 2.4492
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1165.4932
Zero-point vibrational energy (Hartree): 0.147081
Internal energy at 0 K (Hartree): -364.711997
Internal energy at 298.15 K (Hartree): -364.703937
Enthalpy at 298.15 K (Hartree): -364.702993
Free energy at 298.15 K (Hartree): -364.744535
Heat capacity at 298.15 K (cal/mol K): 31.876
Atomization energy at 0 K (kcal/mol): -1789.3437960271
Atomization energy at 298.15 K (kcal/mol): -1800.2850429511
Atomization enthalpy at 298.15 K (kcal/mol): -1810.360954964
Atomization free energy at 298.15 K (kcal/mol): -1667.1401833311