Molecule SMILES: COCC1CC1C(N)=O
Rotational constants A, B, C (GHz): 3.28788, 0.8444, 0.75702
Dipole moment mu (Debye): 3.3074
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1564.7228
Zero-point vibrational energy (Hartree): 0.16934
Internal energy at 0 K (Hartree): -440.29681
Internal energy at 298.15 K (Hartree): -440.28626
Enthalpy at 298.15 K (Hartree): -440.285315
Free energy at 298.15 K (Hartree): -440.33433
Heat capacity at 298.15 K (cal/mol K): 36.298
Atomization energy at 0 K (kcal/mol): -1882.6248914041
Atomization energy at 298.15 K (kcal/mol): -1893.7794913881
Atomization enthalpy at 298.15 K (kcal/mol): -1905.040767902
Atomization free energy at 298.15 K (kcal/mol): -1749.6645194301