Molecule SMILES: CCC1COC(=N)C1O
Rotational constants A, B, C (GHz): 3.26946, 1.11946, 0.92429
Dipole moment mu (Debye): 2.013
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1311.9965
Zero-point vibrational energy (Hartree): 0.171573
Internal energy at 0 K (Hartree): -440.30788
Internal energy at 298.15 K (Hartree): -440.298686
Enthalpy at 298.15 K (Hartree): -440.297742
Free energy at 298.15 K (Hartree): -440.342071
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1889.5714160341
Atomization energy at 298.15 K (kcal/mol): -1901.576918222
Atomization enthalpy at 298.15 K (kcal/mol): -1912.8388222451
Atomization free energy at 298.15 K (kcal/mol): -1754.522066599