Molecule SMILES: CN=C1CC(O)CCO1
Rotational constants A, B, C (GHz): 3.31822, 1.07887, 0.85437
Dipole moment mu (Debye): 1.5241
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1367.6652
Zero-point vibrational energy (Hartree): 0.171166
Internal energy at 0 K (Hartree): -440.300047
Internal energy at 298.15 K (Hartree): -440.290847
Enthalpy at 298.15 K (Hartree): -440.289903
Free energy at 298.15 K (Hartree): -440.334222
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1884.6561380371
Atomization energy at 298.15 K (kcal/mol): -1896.657875171
Atomization enthalpy at 298.15 K (kcal/mol): -1907.919779194
Atomization free energy at 298.15 K (kcal/mol): -1749.596748458