Molecule SMILES: CC#Cc1cn(nn1)C
Rotational constants A, B, C (GHz): 7.01669, 0.73556, 0.6714
Dipole moment mu (Debye): 4.3141
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1662.1986
Zero-point vibrational energy (Hartree): 0.123973
Internal energy at 0 K (Hartree): -396.912921
Internal energy at 298.15 K (Hartree): -396.903766
Enthalpy at 298.15 K (Hartree): -396.902822
Free energy at 298.15 K (Hartree): -396.949232
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1618.217071655
Atomization energy at 298.15 K (kcal/mol): -1626.6928357181
Atomization enthalpy at 298.15 K (kcal/mol): -1635.582755721
Atomization free energy at 298.15 K (kcal/mol): -1511.1357983501