Molecule SMILES: CC(O)CN1C2CCC12
Rotational constants A, B, C (GHz): 3.43162, 1.01332, 0.95012
Dipole moment mu (Debye): 1.9275
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1364.3339
Zero-point vibrational energy (Hartree): 0.193545
Internal energy at 0 K (Hartree): -404.297491
Internal energy at 298.15 K (Hartree): -404.288219
Enthalpy at 298.15 K (Hartree): -404.287275
Free energy at 298.15 K (Hartree): -404.331727
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -2019.385457882
Atomization energy at 298.15 K (kcal/mol): -2033.119747365
Atomization enthalpy at 298.15 K (kcal/mol): -2045.567643398
Atomization free energy at 298.15 K (kcal/mol): -1871.249408252