Molecule SMILES: CC#Cc1nc(no1)O
Rotational constants A, B, C (GHz): 6.95927, 0.76666, 0.69358
Dipole moment mu (Debye): 4.3099
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1543.1252
Zero-point vibrational energy (Hartree): 0.088504
Internal energy at 0 K (Hartree): -452.727614
Internal energy at 298.15 K (Hartree): -452.719287
Enthalpy at 298.15 K (Hartree): -452.718342
Free energy at 298.15 K (Hartree): -452.763415
Heat capacity at 298.15 K (cal/mol K): 28.54
Atomization energy at 0 K (kcal/mol): -1377.8729670381
Atomization energy at 298.15 K (kcal/mol): -1384.2020228121
Atomization enthalpy at 298.15 K (kcal/mol): -1391.3123272911
Atomization free energy at 298.15 K (kcal/mol): -1290.324166376