Molecule SMILES: COCC1CN1C=O
Rotational constants A, B, C (GHz): 3.50359, 1.29152, 1.04338
Dipole moment mu (Debye): 3.8611
Isotropic polarizability alpha (Bohr^3): 67.03
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1140.8194
Zero-point vibrational energy (Hartree): 0.140639
Internal energy at 0 K (Hartree): -400.975871
Internal energy at 298.15 K (Hartree): -400.967213
Enthalpy at 298.15 K (Hartree): -400.966269
Free energy at 298.15 K (Hartree): -401.009862
Heat capacity at 298.15 K (cal/mol K): 29.685
Atomization energy at 0 K (kcal/mol): -1585.423451315
Atomization energy at 298.15 K (kcal/mol): -1595.0990125861
Atomization enthalpy at 298.15 K (kcal/mol): -1604.582556103
Atomization free energy at 298.15 K (kcal/mol): -1472.7466802571