Molecule SMILES: COC(CO)C1CN1C
Rotational constants A, B, C (GHz): 2.33847, 1.1008, 0.86114
Dipole moment mu (Debye): 1.4964
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1432.5272
Zero-point vibrational energy (Hartree): 0.191256
Internal energy at 0 K (Hartree): -441.425367
Internal energy at 298.15 K (Hartree): -441.414453
Enthalpy at 298.15 K (Hartree): -441.413509
Free energy at 298.15 K (Hartree): -441.462128
Heat capacity at 298.15 K (cal/mol K): 38.421
Atomization energy at 0 K (kcal/mol): -1962.9529460031
Atomization energy at 298.15 K (kcal/mol): -1975.656238199
Atomization enthalpy at 298.15 K (kcal/mol): -1988.104134232
Atomization free energy at 298.15 K (kcal/mol): -1816.145332926