Molecule SMILES: O=C1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 5.42944, 1.4295, 1.30731
Dipole moment mu (Debye): 3.2878
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 907.9661
Zero-point vibrational energy (Hartree): 0.094124
Internal energy at 0 K (Hartree): -361.394994
Internal energy at 298.15 K (Hartree): -361.388008
Enthalpy at 298.15 K (Hartree): -361.387064
Free energy at 298.15 K (Hartree): -361.426164
Heat capacity at 298.15 K (cal/mol K): 26.511
Atomization energy at 0 K (kcal/mol): -1358.278998513
Atomization energy at 298.15 K (kcal/mol): -1365.450171365
Atomization enthalpy at 298.15 K (kcal/mol): -1372.561730862
Atomization free energy at 298.15 K (kcal/mol): -1270.829971782