Molecule SMILES: CCN=c1[nH]cc(o1)C
Rotational constants A, B, C (GHz): 3.3444, 1.0384, 0.8473
Dipole moment mu (Debye): 3.2878
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1415.0372
Zero-point vibrational energy (Hartree): 0.158439
Internal energy at 0 K (Hartree): -419.239045
Internal energy at 298.15 K (Hartree): -419.229434
Enthalpy at 298.15 K (Hartree): -419.22849
Free energy at 298.15 K (Hartree): -419.274432
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1834.448515438
Atomization energy at 298.15 K (kcal/mol): -1845.3037936291
Atomization enthalpy at 298.15 K (kcal/mol): -1855.972701647
Atomization free energy at 298.15 K (kcal/mol): -1706.783064406