Molecule SMILES: c1coc2c1[nH]c(n2)N
Rotational constants A, B, C (GHz): 5.34965, 1.31939, 1.0607
Dipole moment mu (Debye): 3.9285
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1048.4624
Zero-point vibrational energy (Hartree): 0.104551
Internal energy at 0 K (Hartree): -432.904015
Internal energy at 298.15 K (Hartree): -432.897082
Enthalpy at 298.15 K (Hartree): -432.896138
Free energy at 298.15 K (Hartree): -432.935072
Heat capacity at 298.15 K (cal/mol K): 27.105
Atomization energy at 0 K (kcal/mol): -1476.295243652
Atomization energy at 298.15 K (kcal/mol): -1484.387599716
Atomization enthalpy at 298.15 K (kcal/mol): -1492.091527709
Atomization free energy at 298.15 K (kcal/mol): -1379.031976161