Molecule SMILES: OC1(C#C)C2C3C1CN23
Rotational constants A, B, C (GHz): 2.9707, 1.69462, 1.35706
Dipole moment mu (Debye): 2.2868
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 954.5399
Zero-point vibrational energy (Hartree): 0.123326
Internal energy at 0 K (Hartree): -400.630787
Internal energy at 298.15 K (Hartree): -400.623238
Enthalpy at 298.15 K (Hartree): -400.622294
Free energy at 298.15 K (Hartree): -400.662395
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1602.0505572881
Atomization energy at 298.15 K (kcal/mol): -1611.5347283141
Atomization enthalpy at 298.15 K (kcal/mol): -1620.424648317
Atomization free energy at 298.15 K (kcal/mol): -1492.378299322