Molecule SMILES: CCN=c1[nH]c(co1)O
Rotational constants A, B, C (GHz): 5.29356, 0.8705, 0.79637
Dipole moment mu (Debye): 3.7866
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1440.2461
Zero-point vibrational energy (Hartree): 0.134922
Internal energy at 0 K (Hartree): -455.156767
Internal energy at 298.15 K (Hartree): -455.147463
Enthalpy at 298.15 K (Hartree): -455.146519
Free energy at 298.15 K (Hartree): -455.19184
Heat capacity at 298.15 K (cal/mol K): 33.435
Atomization energy at 0 K (kcal/mol): -1646.485097087
Atomization energy at 298.15 K (kcal/mol): -1655.755287544
Atomization enthalpy at 298.15 K (kcal/mol): -1665.238203552
Atomization free energy at 298.15 K (kcal/mol): -1531.737546329