Molecule SMILES: c1coc(n1)CCCO
Rotational constants A, B, C (GHz): 5.54469, 0.68186, 0.64704
Dipole moment mu (Debye): 1.5734
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1707.9719
Zero-point vibrational energy (Hartree): 0.148092
Internal energy at 0 K (Hartree): -439.114807
Internal energy at 298.15 K (Hartree): -439.105871
Enthalpy at 298.15 K (Hartree): -439.104927
Free energy at 298.15 K (Hartree): -439.150079
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1768.758990791
Atomization energy at 298.15 K (kcal/mol): -1779.149284813
Atomization enthalpy at 298.15 K (kcal/mol): -1789.225196826
Atomization free energy at 298.15 K (kcal/mol): -1647.7589403571