Molecule SMILES: CC1(CO)CN1C1CC1
Rotational constants A, B, C (GHz): 3.56798, 0.89145, 0.87132
Dipole moment mu (Debye): 1.6543
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1459.9693
Zero-point vibrational energy (Hartree): 0.192503
Internal energy at 0 K (Hartree): -404.299468
Internal energy at 298.15 K (Hartree): -404.289567
Enthalpy at 298.15 K (Hartree): -404.288623
Free energy at 298.15 K (Hartree): -404.334368
Heat capacity at 298.15 K (cal/mol K): 37.222
Atomization energy at 0 K (kcal/mol): -2020.626043175
Atomization energy at 298.15 K (kcal/mol): -2033.965629497
Atomization enthalpy at 298.15 K (kcal/mol): -2046.41352553
Atomization free energy at 298.15 K (kcal/mol): -1872.906659521