Molecule SMILES: CC(C)N1CC1C(C)=O
Rotational constants A, B, C (GHz): 2.69894, 1.10822, 0.97998
Dipole moment mu (Debye): 1.6201
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1359.2191
Zero-point vibrational energy (Hartree): 0.191124
Internal energy at 0 K (Hartree): -404.348307
Internal energy at 298.15 K (Hartree): -404.33782
Enthalpy at 298.15 K (Hartree): -404.336876
Free energy at 298.15 K (Hartree): -404.38399
Heat capacity at 298.15 K (cal/mol K): 38.18
Atomization energy at 0 K (kcal/mol): -2051.272955226
Atomization energy at 298.15 K (kcal/mol): -2064.2448212741
Atomization enthalpy at 298.15 K (kcal/mol): -2076.692717307
Atomization free energy at 298.15 K (kcal/mol): -1904.044911119