Molecule SMILES: CC12OCCC1C1NC21
Rotational constants A, B, C (GHz): 2.19458, 2.09608, 1.54421
Dipole moment mu (Debye): 2.321
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 970.1947
Zero-point vibrational energy (Hartree): 0.172661
Internal energy at 0 K (Hartree): -403.110382
Internal energy at 298.15 K (Hartree): -403.102739
Enthalpy at 298.15 K (Hartree): -403.101794
Free energy at 298.15 K (Hartree): -403.142033
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1902.3154963151
Atomization energy at 298.15 K (kcal/mol): -1915.294892471
Atomization enthalpy at 298.15 K (kcal/mol): -1926.556168985
Atomization free energy at 298.15 K (kcal/mol): -1765.9282976921