Molecule SMILES: C#Cc1cnn(c1)C=O
Rotational constants A, B, C (GHz): 7.11702, 0.89839, 0.7977
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1317.5084
Zero-point vibrational energy (Hartree): 0.089282
Internal energy at 0 K (Hartree): -415.610042
Internal energy at 298.15 K (Hartree): -415.602475
Enthalpy at 298.15 K (Hartree): -415.601531
Free energy at 298.15 K (Hartree): -415.642359
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1440.7713316531
Atomization energy at 298.15 K (kcal/mol): -1447.577921776
Atomization enthalpy at 298.15 K (kcal/mol): -1454.688853764
Atomization free energy at 298.15 K (kcal/mol): -1351.292313307