Molecule SMILES: CC1(C)C2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.49692, 1.18519, 1.15532
Dipole moment mu (Debye): 3.6954
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1167.0356
Zero-point vibrational energy (Hartree): 0.171419
Internal energy at 0 K (Hartree): -403.191548
Internal energy at 298.15 K (Hartree): -403.182856
Enthalpy at 298.15 K (Hartree): -403.181912
Free energy at 298.15 K (Hartree): -403.224476
Heat capacity at 298.15 K (cal/mol K): 33.811
Atomization energy at 0 K (kcal/mol): -1953.2478918091
Atomization energy at 298.15 K (kcal/mol): -1965.5690310241
Atomization enthalpy at 298.15 K (kcal/mol): -1976.830935047
Atomization free energy at 298.15 K (kcal/mol): -1817.6620221791