Molecule SMILES: C#Cc1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 3.7828, 1.9424, 1.2834
Dipole moment mu (Debye): 2.3667
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 849.356
Zero-point vibrational energy (Hartree): 0.072822
Internal energy at 0 K (Hartree): -393.546675
Internal energy at 298.15 K (Hartree): -393.540021
Enthalpy at 298.15 K (Hartree): -393.539077
Free energy at 298.15 K (Hartree): -393.577437
Heat capacity at 298.15 K (cal/mol K): 24.777
Atomization energy at 0 K (kcal/mol): -1156.251848454
Atomization energy at 298.15 K (kcal/mol): -1161.852993788
Atomization enthalpy at 298.15 K (kcal/mol): -1167.778561275
Atomization free energy at 298.15 K (kcal/mol): -1081.301545985