Molecule SMILES: CN=c1[nH]c(co1)OC
Rotational constants A, B, C (GHz): 5.22653, 0.91386, 0.81167
Dipole moment mu (Debye): 3.0686
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1418.2306
Zero-point vibrational energy (Hartree): 0.134549
Internal energy at 0 K (Hartree): -455.14215
Internal energy at 298.15 K (Hartree): -455.132706
Enthalpy at 298.15 K (Hartree): -455.131762
Free energy at 298.15 K (Hartree): -455.177325
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1637.3127980341
Atomization energy at 298.15 K (kcal/mol): -1646.495137231
Atomization enthalpy at 298.15 K (kcal/mol): -1655.978053239
Atomization free energy at 298.15 K (kcal/mol): -1522.629253194