Molecule SMILES: COCC1CN1C(C)=O
Rotational constants A, B, C (GHz): 2.63173, 1.17601, 0.88681
Dipole moment mu (Debye): 3.1628
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1348.5808
Zero-point vibrational energy (Hartree): 0.168164
Internal energy at 0 K (Hartree): -440.272484
Internal energy at 298.15 K (Hartree): -440.262119
Enthalpy at 298.15 K (Hartree): -440.261174
Free energy at 298.15 K (Hartree): -440.308987
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -1867.3601074701
Atomization energy at 298.15 K (kcal/mol): -1878.6307966191
Atomization enthalpy at 298.15 K (kcal/mol): -1889.892073133
Atomization free energy at 298.15 K (kcal/mol): -1733.7615588431