Molecule SMILES: COC1CCC1C(N)=O
Rotational constants A, B, C (GHz): 2.16339, 1.43943, 1.04916
Dipole moment mu (Debye): 3.5011
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1213.9434
Zero-point vibrational energy (Hartree): 0.170985
Internal energy at 0 K (Hartree): -440.299816
Internal energy at 298.15 K (Hartree): -440.290401
Enthalpy at 298.15 K (Hartree): -440.289456
Free energy at 298.15 K (Hartree): -440.334859
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1884.5111834581
Atomization energy at 298.15 K (kcal/mol): -1896.3780061571
Atomization enthalpy at 298.15 K (kcal/mol): -1907.639282671
Atomization free energy at 298.15 K (kcal/mol): -1749.996471691