Molecule SMILES: CC#Cc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 6.74135, 0.75889, 0.68502
Dipole moment mu (Debye): 4.0652
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1571.2515
Zero-point vibrational energy (Hartree): 0.101759
Internal energy at 0 K (Hartree): -432.877409
Internal energy at 298.15 K (Hartree): -432.868935
Enthalpy at 298.15 K (Hartree): -432.86799
Free energy at 298.15 K (Hartree): -432.912364
Heat capacity at 298.15 K (cal/mol K): 29.596
Atomization energy at 0 K (kcal/mol): -1459.599739198
Atomization energy at 298.15 K (kcal/mol): -1466.7251038931
Atomization enthalpy at 298.15 K (kcal/mol): -1474.4284043771
Atomization free energy at 298.15 K (kcal/mol): -1364.7825017891