Molecule SMILES: CC1CC11CNC(=O)C1
Rotational constants A, B, C (GHz): 3.99002, 1.0303, 0.93382
Dipole moment mu (Debye): 3.9412
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1308.0691
Zero-point vibrational energy (Hartree): 0.171939
Internal energy at 0 K (Hartree): -403.189098
Internal energy at 298.15 K (Hartree): -403.180409
Enthalpy at 298.15 K (Hartree): -403.179465
Free energy at 298.15 K (Hartree): -403.222581
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1951.710494759
Atomization energy at 298.15 K (kcal/mol): -1964.0335165011
Atomization enthalpy at 298.15 K (kcal/mol): -1975.295420524
Atomization free energy at 298.15 K (kcal/mol): -1816.4728926241