Molecule SMILES: CC1(C=O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.24763, 1.56307, 1.45003
Dipole moment mu (Debye): 4.0019
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0532
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1004.9761
Zero-point vibrational energy (Hartree): 0.122281
Internal energy at 0 K (Hartree): -437.870923
Internal energy at 298.15 K (Hartree): -437.862453
Enthalpy at 298.15 K (Hartree): -437.861509
Free energy at 298.15 K (Hartree): -437.904159
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1616.0622057491
Atomization energy at 298.15 K (kcal/mol): -1624.967813477
Atomization enthalpy at 298.15 K (kcal/mol): -1633.85773348
Atomization free energy at 298.15 K (kcal/mol): -1507.155508763