Molecule SMILES: OCC1C2CC(CO)N12
Rotational constants A, B, C (GHz): 2.64363, 1.07702, 0.9073
Dipole moment mu (Debye): 0.9561
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1340.3633
Zero-point vibrational energy (Hartree): 0.17045
Internal energy at 0 K (Hartree): -440.210409
Internal energy at 298.15 K (Hartree): -440.201022
Enthalpy at 298.15 K (Hartree): -440.200077
Free energy at 298.15 K (Hartree): -440.245024
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1828.4074862951
Atomization energy at 298.15 K (kcal/mol): -1840.2918792461
Atomization enthalpy at 298.15 K (kcal/mol): -1851.55315576
Atomization free energy at 298.15 K (kcal/mol): -1693.624200676