Molecule SMILES: c1c(coc1N)C2CC2
Rotational constants A, B, C (GHz): 5.15176, 0.93316, 0.83337
Dipole moment mu (Debye): 1.5541
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1385.2755
Zero-point vibrational energy (Hartree): 0.148732
Internal energy at 0 K (Hartree): -401.960897
Internal energy at 298.15 K (Hartree): -401.952502
Enthalpy at 298.15 K (Hartree): -401.951558
Free energy at 298.15 K (Hartree): -401.994449
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1808.854933364
Atomization energy at 298.15 K (kcal/mol): -1819.585337264
Atomization enthalpy at 298.15 K (kcal/mol): -1829.661249277
Atomization free energy at 298.15 K (kcal/mol): -1687.031591122