Molecule SMILES: CN1C2C(O)C2(C)C1=O
Rotational constants A, B, C (GHz): 2.16387, 1.67023, 1.31966
Dipole moment mu (Debye): 4.627
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1068.3425
Zero-point vibrational energy (Hartree): 0.145819
Internal energy at 0 K (Hartree): -439.074722
Internal energy at 298.15 K (Hartree): -439.065404
Enthalpy at 298.15 K (Hartree): -439.06446
Free energy at 298.15 K (Hartree): -439.108521
Heat capacity at 298.15 K (cal/mol K): 33.807
Atomization energy at 0 K (kcal/mol): -1743.6052925261
Atomization energy at 298.15 K (kcal/mol): -1753.75587811
Atomization enthalpy at 298.15 K (kcal/mol): -1763.831790123
Atomization free energy at 298.15 K (kcal/mol): -1621.680921335