Molecule SMILES: CC1NC1CC#C
Rotational constants A, B, C (GHz): 7.32576, 1.38355, 1.26267
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 956.9746
Zero-point vibrational energy (Hartree): 0.13545
Internal energy at 0 K (Hartree): -288.582662
Internal energy at 298.15 K (Hartree): -288.574811
Enthalpy at 298.15 K (Hartree): -288.573867
Free energy at 298.15 K (Hartree): -288.61485
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1515.881021408
Atomization energy at 298.15 K (kcal/mol): -1525.175057207
Atomization enthalpy at 298.15 K (kcal/mol): -1534.066232228
Atomization free energy at 298.15 K (kcal/mol): -1411.712017372