Molecule SMILES: Cc1cnc([nH]1)CC#C
Rotational constants A, B, C (GHz): 3.37591, 1.10347, 0.84025
Dipole moment mu (Debye): 3.1955
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1340.0829
Zero-point vibrational energy (Hartree): 0.135774
Internal energy at 0 K (Hartree): -380.88787
Internal energy at 298.15 K (Hartree): -380.878933
Enthalpy at 298.15 K (Hartree): -380.877989
Free energy at 298.15 K (Hartree): -380.923163
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1751.1015150401
Atomization energy at 298.15 K (kcal/mol): -1760.6032563181
Atomization enthalpy at 298.15 K (kcal/mol): -1770.086172326
Atomization free energy at 298.15 K (kcal/mol): -1637.004063606