Molecule SMILES: C#Cc1cnccc1F
Rotational constants A, B, C (GHz): 2.95668, 1.5252, 1.00617
Dipole moment mu (Debye): 0.8601
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1071.8566
Zero-point vibrational energy (Hartree): 0.089565
Internal energy at 0 K (Hartree): -423.600559
Internal energy at 298.15 K (Hartree): -423.593427
Enthalpy at 298.15 K (Hartree): -423.592483
Free energy at 298.15 K (Hartree): -423.632226
Heat capacity at 298.15 K (cal/mol K): 27.114
Atomization energy at 0 K (kcal/mol): -1486.865005248
Atomization energy at 298.15 K (kcal/mol): -1493.9451892951
Atomization enthalpy at 298.15 K (kcal/mol): -1501.056121283
Atomization free energy at 298.15 K (kcal/mol): -1397.373436722