Molecule SMILES: c1c(coc1C2CC2)N
Rotational constants A, B, C (GHz): 5.51961, 0.93943, 0.85817
Dipole moment mu (Debye): 1.4018
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1364.7353
Zero-point vibrational energy (Hartree): 0.148975
Internal energy at 0 K (Hartree): -401.960296
Internal energy at 298.15 K (Hartree): -401.952018
Enthalpy at 298.15 K (Hartree): -401.951074
Free energy at 298.15 K (Hartree): -401.993429
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1808.4778004551
Atomization energy at 298.15 K (kcal/mol): -1819.281622908
Atomization enthalpy at 298.15 K (kcal/mol): -1829.357534921
Atomization free energy at 298.15 K (kcal/mol): -1686.391531942