Molecule SMILES: CC1CC(C)=CC(=O)N1
Rotational constants A, B, C (GHz): 1.86369, 1.6663, 0.90961
Dipole moment mu (Debye): 4.5212
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1302.3204
Zero-point vibrational energy (Hartree): 0.171658
Internal energy at 0 K (Hartree): -403.215583
Internal energy at 298.15 K (Hartree): -403.206611
Enthalpy at 298.15 K (Hartree): -403.205667
Free energy at 298.15 K (Hartree): -403.248997
Heat capacity at 298.15 K (cal/mol K): 34.163
Atomization energy at 0 K (kcal/mol): -1968.3300706241
Atomization energy at 298.15 K (kcal/mol): -1980.4755073191
Atomization enthalpy at 298.15 K (kcal/mol): -1991.737411342
Atomization free energy at 298.15 K (kcal/mol): -1833.0491703681