Molecule SMILES: COCC1(CCO)CN1
Rotational constants A, B, C (GHz): 4.02475, 0.72485, 0.65545
Dipole moment mu (Debye): 3.0265
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1753.8141
Zero-point vibrational energy (Hartree): 0.192918
Internal energy at 0 K (Hartree): -441.438141
Internal energy at 298.15 K (Hartree): -441.427518
Enthalpy at 298.15 K (Hartree): -441.426574
Free energy at 298.15 K (Hartree): -441.474539
Heat capacity at 298.15 K (cal/mol K): 37.648
Atomization energy at 0 K (kcal/mol): -1970.968745969
Atomization energy at 298.15 K (kcal/mol): -1983.8546432841
Atomization enthalpy at 298.15 K (kcal/mol): -1996.302539317
Atomization free energy at 298.15 K (kcal/mol): -1823.933347125