Molecule SMILES: CC1CC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.29511, 1.18409, 1.01225
Dipole moment mu (Debye): 1.8968
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1240.3201
Zero-point vibrational energy (Hartree): 0.171582
Internal energy at 0 K (Hartree): -365.971243
Internal energy at 298.15 K (Hartree): -365.962675
Enthalpy at 298.15 K (Hartree): -365.961731
Free energy at 298.15 K (Hartree): -366.004208
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1951.6803743271
Atomization energy at 298.15 K (kcal/mol): -1964.0799521671
Atomization enthalpy at 298.15 K (kcal/mol): -1975.34185619
Atomization free energy at 298.15 K (kcal/mol): -1816.3737462021