Molecule SMILES: C1CC(=NCCO)OC1
Rotational constants A, B, C (GHz): 4.82897, 0.76742, 0.68687
Dipole moment mu (Debye): 4.9399
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1650.2309
Zero-point vibrational energy (Hartree): 0.171979
Internal energy at 0 K (Hartree): -440.303641
Internal energy at 298.15 K (Hartree): -440.294585
Enthalpy at 298.15 K (Hartree): -440.293641
Free energy at 298.15 K (Hartree): -440.338832
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1886.9114053831
Atomization energy at 298.15 K (kcal/mol): -1899.003503813
Atomization enthalpy at 298.15 K (kcal/mol): -1910.265407836
Atomization free energy at 298.15 K (kcal/mol): -1752.4895649481