Molecule SMILES: CC1CC(C1C)C(N)=O
Rotational constants A, B, C (GHz): 2.78243, 1.05553, 0.93491
Dipole moment mu (Debye): 3.2738
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1380.0325
Zero-point vibrational energy (Hartree): 0.193309
Internal energy at 0 K (Hartree): -404.386469
Internal energy at 298.15 K (Hartree): -404.376077
Enthalpy at 298.15 K (Hartree): -404.375133
Free energy at 298.15 K (Hartree): -404.422589
Heat capacity at 298.15 K (cal/mol K): 37.867
Atomization energy at 0 K (kcal/mol): -2075.2199536841
Atomization energy at 298.15 K (kcal/mol): -2088.2514330871
Atomization enthalpy at 298.15 K (kcal/mol): -2100.69932912
Atomization free energy at 298.15 K (kcal/mol): -1928.2661310101