Molecule SMILES: c1[nH]c2c(n1)CCOC2
Rotational constants A, B, C (GHz): 3.52985, 1.54806, 1.11694
Dipole moment mu (Debye): 3.1374
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1045.6885
Zero-point vibrational energy (Hartree): 0.140306
Internal energy at 0 K (Hartree): -418.049696
Internal energy at 298.15 K (Hartree): -418.042771
Enthalpy at 298.15 K (Hartree): -418.041827
Free energy at 298.15 K (Hartree): -418.080996
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1715.9729337111
Atomization energy at 298.15 K (kcal/mol): -1726.7365955881
Atomization enthalpy at 298.15 K (kcal/mol): -1736.2195115961
Atomization free energy at 298.15 K (kcal/mol): -1599.1138151681