Molecule SMILES: C1COCC2(N1)COC2
Rotational constants A, B, C (GHz): 3.31722, 1.29147, 1.15366
Dipole moment mu (Debye): 2.6008
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1126.8479
Zero-point vibrational energy (Hartree): 0.173372
Internal energy at 0 K (Hartree): -440.250002
Internal energy at 298.15 K (Hartree): -440.242137
Enthalpy at 298.15 K (Hartree): -440.241193
Free energy at 298.15 K (Hartree): -440.282597
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1853.2524501321
Atomization energy at 298.15 K (kcal/mol): -1866.091911781
Atomization enthalpy at 298.15 K (kcal/mol): -1877.353815804
Atomization free energy at 298.15 K (kcal/mol): -1717.2015963331