Molecule SMILES: CC1(CO)N2CCC12C
Rotational constants A, B, C (GHz): 2.43839, 1.39787, 1.16956
Dipole moment mu (Debye): 2.4937
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1186.7074
Zero-point vibrational energy (Hartree): 0.193315
Internal energy at 0 K (Hartree): -404.307131
Internal energy at 298.15 K (Hartree): -404.297504
Enthalpy at 298.15 K (Hartree): -404.296559
Free energy at 298.15 K (Hartree): -404.341035
Heat capacity at 298.15 K (cal/mol K): 36.892
Atomization energy at 0 K (kcal/mol): -2025.4346446421
Atomization energy at 298.15 K (kcal/mol): -2038.94616843
Atomization enthalpy at 298.15 K (kcal/mol): -2051.393436954
Atomization free energy at 298.15 K (kcal/mol): -1877.090262024