Molecule SMILES: CC1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 3.06051, 2.057, 1.72467
Dipole moment mu (Debye): 3.8567
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 836.8466
Zero-point vibrational energy (Hartree): 0.144231
Internal energy at 0 K (Hartree): -363.899788
Internal energy at 298.15 K (Hartree): -363.892537
Enthalpy at 298.15 K (Hartree): -363.891593
Free energy at 298.15 K (Hartree): -363.93114
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1674.356536831
Atomization energy at 298.15 K (kcal/mol): -1684.915630774
Atomization enthalpy at 298.15 K (kcal/mol): -1694.399174291
Atomization free energy at 298.15 K (kcal/mol): -1560.2797931941