Molecule SMILES: CC1CC(CO)C(=O)N1
Rotational constants A, B, C (GHz): 3.25342, 1.10649, 0.88321
Dipole moment mu (Debye): 5.1868
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1336.6997
Zero-point vibrational energy (Hartree): 0.172431
Internal energy at 0 K (Hartree): -440.342438
Internal energy at 298.15 K (Hartree): -440.333546
Enthalpy at 298.15 K (Hartree): -440.332602
Free energy at 298.15 K (Hartree): -440.376123
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1911.2568720561
Atomization energy at 298.15 K (kcal/mol): -1923.4518819621
Atomization enthalpy at 298.15 K (kcal/mol): -1934.7137859851
Atomization free energy at 298.15 K (kcal/mol): -1775.8900030671