Molecule SMILES: CC1CC(C)N1C(C)=O
Rotational constants A, B, C (GHz): 1.93992, 1.5858, 0.99268
Dipole moment mu (Debye): 3.6661
Isotropic polarizability alpha (Bohr^3): 84.16
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1285.6605
Zero-point vibrational energy (Hartree): 0.192392
Internal energy at 0 K (Hartree): -404.38604
Internal energy at 298.15 K (Hartree): -404.375719
Enthalpy at 298.15 K (Hartree): -404.374775
Free energy at 298.15 K (Hartree): -404.421603
Heat capacity at 298.15 K (cal/mol K): 37.311
Atomization energy at 0 K (kcal/mol): -2074.950752323
Atomization energy at 298.15 K (kcal/mol): -2088.0267848651
Atomization enthalpy at 298.15 K (kcal/mol): -2100.474680898
Atomization free energy at 298.15 K (kcal/mol): -1927.6474071361