Molecule SMILES: Cc1cnn(c1)CC#C
Rotational constants A, B, C (GHz): 3.73492, 1.0233, 0.82919
Dipole moment mu (Debye): 2.0219
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1370.6259
Zero-point vibrational energy (Hartree): 0.135673
Internal energy at 0 K (Hartree): -380.856627
Internal energy at 298.15 K (Hartree): -380.847701
Enthalpy at 298.15 K (Hartree): -380.846757
Free energy at 298.15 K (Hartree): -380.891545
Heat capacity at 298.15 K (cal/mol K): 31.872
Atomization energy at 0 K (kcal/mol): -1731.496251353
Atomization energy at 298.15 K (kcal/mol): -1741.00489523
Atomization enthalpy at 298.15 K (kcal/mol): -1750.487811238
Atomization free energy at 298.15 K (kcal/mol): -1617.163484044