Molecule SMILES: CC#Cc1[nH]c(cn1)C
Rotational constants A, B, C (GHz): 5.76563, 0.75821, 0.67574
Dipole moment mu (Debye): 3.7791
Isotropic polarizability alpha (Bohr^3): 93.47
HOMO energy (Hartree): -0.201
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1671.0917
Zero-point vibrational energy (Hartree): 0.136023
Internal energy at 0 K (Hartree): -380.901791
Internal energy at 298.15 K (Hartree): -380.892453
Enthalpy at 298.15 K (Hartree): -380.891509
Free energy at 298.15 K (Hartree): -380.937872
Heat capacity at 298.15 K (cal/mol K): 32.449
Atomization energy at 0 K (kcal/mol): -1759.837067829
Atomization energy at 298.15 K (kcal/mol): -1769.0871779981
Atomization enthalpy at 298.15 K (kcal/mol): -1778.570094006
Atomization free energy at 298.15 K (kcal/mol): -1646.2340934871