Molecule SMILES: CCC(C)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.74288, 0.98578, 0.87195
Dipole moment mu (Debye): 2.7622
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1476.1986
Zero-point vibrational energy (Hartree): 0.192427
Internal energy at 0 K (Hartree): -404.357327
Internal energy at 298.15 K (Hartree): -404.346837
Enthalpy at 298.15 K (Hartree): -404.345893
Free energy at 298.15 K (Hartree): -404.393981
Heat capacity at 298.15 K (cal/mol K): 37.203
Atomization energy at 0 K (kcal/mol): -2056.9330864061
Atomization energy at 298.15 K (kcal/mol): -2069.9030699271
Atomization enthalpy at 298.15 K (kcal/mol): -2082.35096596
Atomization free energy at 298.15 K (kcal/mol): -1910.3143535381