Molecule SMILES: CC#Cc1nnon1
Rotational constants A, B, C (GHz): 9.61252, 1.0225, 0.92956
Dipole moment mu (Debye): 3.9096
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1164.414
Zero-point vibrational energy (Hartree): 0.070635
Internal energy at 0 K (Hartree): -393.501407
Internal energy at 298.15 K (Hartree): -393.494155
Enthalpy at 298.15 K (Hartree): -393.493211
Free energy at 298.15 K (Hartree): -393.53562
Heat capacity at 298.15 K (cal/mol K): 23.952
Atomization energy at 0 K (kcal/mol): -1127.845771042
Atomization energy at 298.15 K (kcal/mol): -1133.071665994
Atomization enthalpy at 298.15 K (kcal/mol): -1138.997233481
Atomization free energy at 298.15 K (kcal/mol): -1055.061002132