Molecule SMILES: OC12CC(C1)C2NC=O
Rotational constants A, B, C (GHz): 3.29015, 1.17851, 1.02456
Dipole moment mu (Debye): 3.9061
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1187.4273
Zero-point vibrational energy (Hartree): 0.147858
Internal energy at 0 K (Hartree): -439.058731
Internal energy at 298.15 K (Hartree): -439.050372
Enthalpy at 298.15 K (Hartree): -439.049428
Free energy at 298.15 K (Hartree): -439.09252
Heat capacity at 298.15 K (cal/mol K): 31.615
Atomization energy at 0 K (kcal/mol): -1733.5707961071
Atomization energy at 298.15 K (kcal/mol): -1744.3231628221
Atomization enthalpy at 298.15 K (kcal/mol): -1754.399074835
Atomization free energy at 298.15 K (kcal/mol): -1611.640149826