Molecule SMILES: OCC1CC=CC(=N)O1
Rotational constants A, B, C (GHz): 2.61445, 1.36081, 0.92738
Dipole moment mu (Debye): 4.3721
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1233.4164
Zero-point vibrational energy (Hartree): 0.148997
Internal energy at 0 K (Hartree): -439.101968
Internal energy at 298.15 K (Hartree): -439.093719
Enthalpy at 298.15 K (Hartree): -439.092775
Free energy at 298.15 K (Hartree): -439.135048
Heat capacity at 298.15 K (cal/mol K): 31.346
Atomization energy at 0 K (kcal/mol): -1760.7024027401
Atomization energy at 298.15 K (kcal/mol): -1771.5237954451
Atomization enthalpy at 298.15 K (kcal/mol): -1781.599707458
Atomization free energy at 298.15 K (kcal/mol): -1638.3268525781