Molecule SMILES: CCOCCN(C)C=O
Rotational constants A, B, C (GHz): 2.40419, 0.87356, 0.72422
Dipole moment mu (Debye): 4.4487
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1667.2094
Zero-point vibrational energy (Hartree): 0.191887
Internal energy at 0 K (Hartree): -441.504026
Internal energy at 298.15 K (Hartree): -441.49295
Enthalpy at 298.15 K (Hartree): -441.492006
Free energy at 298.15 K (Hartree): -441.542034
Heat capacity at 298.15 K (cal/mol K): 37.738
Atomization energy at 0 K (kcal/mol): -2012.3121764341
Atomization energy at 298.15 K (kcal/mol): -2024.9138121721
Atomization enthalpy at 298.15 K (kcal/mol): -2037.361708205
Atomization free energy at 298.15 K (kcal/mol): -1866.28706708