Molecule SMILES: OC1CC1N=C1CCO1
Rotational constants A, B, C (GHz): 4.55206, 0.85234, 0.77677
Dipole moment mu (Debye): 4.0661
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1479.3041
Zero-point vibrational energy (Hartree): 0.147332
Internal energy at 0 K (Hartree): -439.056888
Internal energy at 298.15 K (Hartree): -439.048385
Enthalpy at 298.15 K (Hartree): -439.047441
Free energy at 298.15 K (Hartree): -439.090825
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1732.4142970201
Atomization energy at 298.15 K (kcal/mol): -1743.0763024391
Atomization enthalpy at 298.15 K (kcal/mol): -1753.152214452
Atomization free energy at 298.15 K (kcal/mol): -1610.576522071