Molecule SMILES: CC1CC(=O)C1C(N)=O
Rotational constants A, B, C (GHz): 1.92132, 1.68033, 1.09858
Dipole moment mu (Debye): 2.9993
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1151.4236
Zero-point vibrational energy (Hartree): 0.146303
Internal energy at 0 K (Hartree): -439.131824
Internal energy at 298.15 K (Hartree): -439.122503
Enthalpy at 298.15 K (Hartree): -439.121559
Free energy at 298.15 K (Hartree): -439.166476
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1779.4373114441
Atomization energy at 298.15 K (kcal/mol): -1789.586014501
Atomization enthalpy at 298.15 K (kcal/mol): -1799.661926514
Atomization free energy at 298.15 K (kcal/mol): -1658.04820543