Molecule SMILES: CC(=N)OCC1CO1
Rotational constants A, B, C (GHz): 5.90578, 0.94907, 0.86453
Dipole moment mu (Debye): 2.5653
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1323.8393
Zero-point vibrational energy (Hartree): 0.140505
Internal energy at 0 K (Hartree): -400.979435
Internal energy at 298.15 K (Hartree): -400.97079
Enthalpy at 298.15 K (Hartree): -400.969846
Free energy at 298.15 K (Hartree): -401.013673
Heat capacity at 298.15 K (cal/mol K): 30.04
Atomization energy at 0 K (kcal/mol): -1587.6598933911
Atomization energy at 298.15 K (kcal/mol): -1597.343612279
Atomization enthalpy at 298.15 K (kcal/mol): -1606.827155796
Atomization free energy at 298.15 K (kcal/mol): -1475.138117056