Molecule SMILES: CN=c1[nH]c(co1)CO
Rotational constants A, B, C (GHz): 6.15171, 0.83709, 0.74889
Dipole moment mu (Debye): 2.4311
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1487.0519
Zero-point vibrational energy (Hartree): 0.134951
Internal energy at 0 K (Hartree): -455.152152
Internal energy at 298.15 K (Hartree): -455.142613
Enthalpy at 298.15 K (Hartree): -455.141669
Free energy at 298.15 K (Hartree): -455.187586
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -1643.589143052
Atomization energy at 298.15 K (kcal/mol): -1652.711868894
Atomization enthalpy at 298.15 K (kcal/mol): -1662.194784902
Atomization free energy at 298.15 K (kcal/mol): -1529.068123043