Molecule SMILES: CC1(NC=CC1=O)C#C
Rotational constants A, B, C (GHz): 2.22274, 1.63371, 1.40654
Dipole moment mu (Debye): 4.3065
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1013.2921
Zero-point vibrational energy (Hartree): 0.123145
Internal energy at 0 K (Hartree): -400.748143
Internal energy at 298.15 K (Hartree): -400.739618
Enthalpy at 298.15 K (Hartree): -400.738674
Free energy at 298.15 K (Hartree): -400.780965
Heat capacity at 298.15 K (cal/mol K): 32.394
Atomization energy at 0 K (kcal/mol): -1675.6925034921
Atomization energy at 298.15 K (kcal/mol): -1684.5642257341
Atomization enthalpy at 298.15 K (kcal/mol): -1693.454145737
Atomization free energy at 298.15 K (kcal/mol): -1566.782041452