Molecule SMILES: CC1NC1C#C
Rotational constants A, B, C (GHz): 6.43371, 2.81399, 2.21821
Dipole moment mu (Debye): 1.6946
Isotropic polarizability alpha (Bohr^3): 56.27
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 588.8624
Zero-point vibrational energy (Hartree): 0.107167
Internal energy at 0 K (Hartree): -249.294409
Internal energy at 298.15 K (Hartree): -249.287993
Enthalpy at 298.15 K (Hartree): -249.287049
Free energy at 298.15 K (Hartree): -249.324064
Heat capacity at 298.15 K (cal/mol K): 23.34
Atomization energy at 0 K (kcal/mol): -1239.190340493
Atomization energy at 298.15 K (kcal/mol): -1246.718565966
Atomization enthalpy at 298.15 K (kcal/mol): -1253.831380481
Atomization free energy at 298.15 K (kcal/mol): -1155.929936337