Molecule SMILES: CC1C(C(N)=O)C1(C)C
Rotational constants A, B, C (GHz): 2.16383, 1.26927, 1.11005
Dipole moment mu (Debye): 3.1672
Isotropic polarizability alpha (Bohr^3): 84.52
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1274.6595
Zero-point vibrational energy (Hartree): 0.192216
Internal energy at 0 K (Hartree): -404.388143
Internal energy at 298.15 K (Hartree): -404.377411
Enthalpy at 298.15 K (Hartree): -404.376466
Free energy at 298.15 K (Hartree): -404.423313
Heat capacity at 298.15 K (cal/mol K): 39.733
Atomization energy at 0 K (kcal/mol): -2076.27040375
Atomization energy at 298.15 K (kcal/mol): -2089.088530093
Atomization enthalpy at 298.15 K (kcal/mol): -2101.535798617
Atomization free energy at 298.15 K (kcal/mol): -1928.7204475261