Molecule SMILES: CC(=N)OC1CCCO1
Rotational constants A, B, C (GHz): 3.70704, 0.96169, 0.92822
Dipole moment mu (Debye): 2.1563
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1379.3019
Zero-point vibrational energy (Hartree): 0.171316
Internal energy at 0 K (Hartree): -440.311199
Internal energy at 298.15 K (Hartree): -440.301978
Enthalpy at 298.15 K (Hartree): -440.301034
Free energy at 298.15 K (Hartree): -440.346739
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1891.654118405
Atomization energy at 298.15 K (kcal/mol): -1903.64267785
Atomization enthalpy at 298.15 K (kcal/mol): -1914.904581873
Atomization free energy at 298.15 K (kcal/mol): -1757.451278611