Molecule SMILES: CC1(O)CN(C=O)C=C1
Rotational constants A, B, C (GHz): 4.00449, 0.99374, 0.94759
Dipole moment mu (Debye): 2.2739
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1284.1185
Zero-point vibrational energy (Hartree): 0.146869
Internal energy at 0 K (Hartree): -439.122675
Internal energy at 298.15 K (Hartree): -439.113794
Enthalpy at 298.15 K (Hartree): -439.112849
Free energy at 298.15 K (Hartree): -439.156415
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -1773.6962316031
Atomization energy at 298.15 K (kcal/mol): -1784.12103862
Atomization enthalpy at 298.15 K (kcal/mol): -1794.196323124
Atomization free energy at 298.15 K (kcal/mol): -1651.734837381