Molecule SMILES: CC1C2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.59505, 1.76042, 1.69522
Dipole moment mu (Debye): 3.6646
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 855.5252
Zero-point vibrational energy (Hartree): 0.143903
Internal energy at 0 K (Hartree): -363.898988
Internal energy at 298.15 K (Hartree): -363.891758
Enthalpy at 298.15 K (Hartree): -363.890814
Free energy at 298.15 K (Hartree): -363.93041
Heat capacity at 298.15 K (cal/mol K): 27.804
Atomization energy at 0 K (kcal/mol): -1673.854529631
Atomization energy at 298.15 K (kcal/mol): -1684.426801263
Atomization enthalpy at 298.15 K (kcal/mol): -1693.91034478
Atomization free energy at 298.15 K (kcal/mol): -1559.8217116241