Molecule SMILES: CNCC(=O)OCCO
Rotational constants A, B, C (GHz): 3.84974, 0.6823, 0.64215
Dipole moment mu (Debye): 0.9211
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1803.5626
Zero-point vibrational energy (Hartree): 0.169245
Internal energy at 0 K (Hartree): -477.43624
Internal energy at 298.15 K (Hartree): -477.425606
Enthalpy at 298.15 K (Hartree): -477.424662
Free energy at 298.15 K (Hartree): -477.473575
Heat capacity at 298.15 K (cal/mol K): 36.555
Atomization energy at 0 K (kcal/mol): -1833.442618511
Atomization energy at 298.15 K (kcal/mol): -1844.54388023
Atomization enthalpy at 298.15 K (kcal/mol): -1855.805784253
Atomization free energy at 298.15 K (kcal/mol): -1700.1101337