Molecule SMILES: CC1C(C#C)C2NC12C
Rotational constants A, B, C (GHz): 3.07482, 1.28053, 1.0854
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1194.1324
Zero-point vibrational energy (Hartree): 0.169226
Internal energy at 0 K (Hartree): -365.942663
Internal energy at 298.15 K (Hartree): -365.933347
Enthalpy at 298.15 K (Hartree): -365.932403
Free energy at 298.15 K (Hartree): -365.97619
Heat capacity at 298.15 K (cal/mol K): 35.727
Atomization energy at 0 K (kcal/mol): -1933.746167107
Atomization energy at 298.15 K (kcal/mol): -1945.6763682151
Atomization enthalpy at 298.15 K (kcal/mol): -1956.938272238
Atomization free energy at 298.15 K (kcal/mol): -1798.7921990401