Molecule SMILES: CCOCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.37304, 1.1119, 0.90598
Dipole moment mu (Debye): 1.9139
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1380.1871
Zero-point vibrational energy (Hartree): 0.168827
Internal energy at 0 K (Hartree): -440.258752
Internal energy at 298.15 K (Hartree): -440.248737
Enthalpy at 298.15 K (Hartree): -440.247793
Free energy at 298.15 K (Hartree): -440.295174
Heat capacity at 298.15 K (cal/mol K): 35.179
Atomization energy at 0 K (kcal/mol): -1858.7431538821
Atomization energy at 298.15 K (kcal/mol): -1870.233471181
Atomization enthalpy at 298.15 K (kcal/mol): -1881.495375204
Atomization free energy at 298.15 K (kcal/mol): -1725.0937770261