Molecule SMILES: c1coc(n1)CCO
Rotational constants A, B, C (GHz): 7.31248, 1.08849, 0.95869
Dipole moment mu (Debye): 0.5629
Isotropic polarizability alpha (Bohr^3): 62.66
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1149.0164
Zero-point vibrational energy (Hartree): 0.119495
Internal energy at 0 K (Hartree): -399.826979
Internal energy at 298.15 K (Hartree): -399.819326
Enthalpy at 298.15 K (Hartree): -399.818382
Free energy at 298.15 K (Hartree): -399.860594
Heat capacity at 298.15 K (cal/mol K): 26.626
Atomization energy at 0 K (kcal/mol): -1492.335001201
Atomization energy at 298.15 K (kcal/mol): -1500.864103529
Atomization enthalpy at 298.15 K (kcal/mol): -1509.161655036
Atomization free energy at 298.15 K (kcal/mol): -1392.7932485311