Molecule SMILES: CCOCC1CN1C=O
Rotational constants A, B, C (GHz): 2.17417, 1.28668, 0.97761
Dipole moment mu (Debye): 4.2707
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1294.1649
Zero-point vibrational energy (Hartree): 0.169112
Internal energy at 0 K (Hartree): -440.26642
Internal energy at 298.15 K (Hartree): -440.256539
Enthalpy at 298.15 K (Hartree): -440.255595
Free energy at 298.15 K (Hartree): -440.302436
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1863.5548928941
Atomization energy at 298.15 K (kcal/mol): -1875.129296399
Atomization enthalpy at 298.15 K (kcal/mol): -1886.391200422
Atomization free energy at 298.15 K (kcal/mol): -1729.650747384