Molecule SMILES: COCC1N(C)CC1=O
Rotational constants A, B, C (GHz): 2.01488, 1.46181, 1.03933
Dipole moment mu (Debye): 3.1006
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 1243.2994
Zero-point vibrational energy (Hartree): 0.168427
Internal energy at 0 K (Hartree): -440.258277
Internal energy at 298.15 K (Hartree): -440.248455
Enthalpy at 298.15 K (Hartree): -440.247511
Free energy at 298.15 K (Hartree): -440.293295
Heat capacity at 298.15 K (cal/mol K): 34.898
Atomization energy at 0 K (kcal/mol): -1858.4450871071
Atomization energy at 298.15 K (kcal/mol): -1870.056513643
Atomization enthalpy at 298.15 K (kcal/mol): -1881.318417666
Atomization free energy at 298.15 K (kcal/mol): -1723.914687615