Molecule SMILES: CCN(CCOC)C=O
Rotational constants A, B, C (GHz): 1.91547, 1.07092, 0.7883
Dipole moment mu (Debye): 3.2077
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1558.4985
Zero-point vibrational energy (Hartree): 0.192434
Internal energy at 0 K (Hartree): -441.50191
Internal energy at 298.15 K (Hartree): -441.491006
Enthalpy at 298.15 K (Hartree): -441.490062
Free energy at 298.15 K (Hartree): -441.539367
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -2010.9843673901
Atomization energy at 298.15 K (kcal/mol): -2023.6939346761
Atomization enthalpy at 298.15 K (kcal/mol): -2036.141830709
Atomization free energy at 298.15 K (kcal/mol): -1864.613500577