Molecule SMILES: CC(CC1CC1)NC=O
Rotational constants A, B, C (GHz): 2.32911, 0.97007, 0.79056
Dipole moment mu (Debye): 3.5531
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1545.3647
Zero-point vibrational energy (Hartree): 0.193408
Internal energy at 0 K (Hartree): -404.368816
Internal energy at 298.15 K (Hartree): -404.358612
Enthalpy at 298.15 K (Hartree): -404.357668
Free energy at 298.15 K (Hartree): -404.405609
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2064.142537307
Atomization energy at 298.15 K (kcal/mol): -2077.2919884021
Atomization enthalpy at 298.15 K (kcal/mol): -2089.739884435
Atomization free energy at 298.15 K (kcal/mol): -1917.6110281901