Molecule SMILES: CCOC(=O)CN(C)C
Rotational constants A, B, C (GHz): 4.07798, 0.75086, 0.6983
Dipole moment mu (Debye): 1.868
Isotropic polarizability alpha (Bohr^3): 80.76
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1736.0804
Zero-point vibrational energy (Hartree): 0.191442
Internal energy at 0 K (Hartree): -441.507025
Internal energy at 298.15 K (Hartree): -441.496087
Enthalpy at 298.15 K (Hartree): -441.495143
Free energy at 298.15 K (Hartree): -441.544243
Heat capacity at 298.15 K (cal/mol K): 38.271
Atomization energy at 0 K (kcal/mol): -2014.1940759251
Atomization energy at 298.15 K (kcal/mol): -2026.882307905
Atomization enthalpy at 298.15 K (kcal/mol): -2039.330203938
Atomization free energy at 298.15 K (kcal/mol): -1867.673234461