Molecule SMILES: CC1(C=O)C2NC1C2=O
Rotational constants A, B, C (GHz): 2.31733, 1.95412, 1.23474
Dipole moment mu (Debye): 3.789
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 996.6653
Zero-point vibrational energy (Hartree): 0.122498
Internal energy at 0 K (Hartree): -437.830781
Internal energy at 298.15 K (Hartree): -437.822569
Enthalpy at 298.15 K (Hartree): -437.821625
Free energy at 298.15 K (Hartree): -437.863894
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1590.872739471
Atomization energy at 298.15 K (kcal/mol): -1599.940244521
Atomization enthalpy at 298.15 K (kcal/mol): -1608.830164524
Atomization free energy at 298.15 K (kcal/mol): -1481.888858878