Molecule SMILES: CC1CC1(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.08907, 1.55318, 1.04356
Dipole moment mu (Debye): 2.0017
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1180.6028
Zero-point vibrational energy (Hartree): 0.146503
Internal energy at 0 K (Hartree): -439.131509
Internal energy at 298.15 K (Hartree): -439.122266
Enthalpy at 298.15 K (Hartree): -439.121322
Free energy at 298.15 K (Hartree): -439.165492
Heat capacity at 298.15 K (cal/mol K): 34.324
Atomization energy at 0 K (kcal/mol): -1779.2396461091
Atomization energy at 298.15 K (kcal/mol): -1789.4372948681
Atomization enthalpy at 298.15 K (kcal/mol): -1799.5132068811
Atomization free energy at 298.15 K (kcal/mol): -1657.430736574