Molecule SMILES: C#Cc1c(onn1)CO
Rotational constants A, B, C (GHz): 2.24392, 1.7309, 0.99319
Dipole moment mu (Debye): 3.0719
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1090.8026
Zero-point vibrational energy (Hartree): 0.087034
Internal energy at 0 K (Hartree): -452.681602
Internal energy at 298.15 K (Hartree): -452.673382
Enthalpy at 298.15 K (Hartree): -452.672438
Free energy at 298.15 K (Hartree): -452.714984
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1349.00002293
Atomization energy at 298.15 K (kcal/mol): -1355.396222167
Atomization enthalpy at 298.15 K (kcal/mol): -1362.5071541551
Atomization free energy at 298.15 K (kcal/mol): -1259.933277997