Molecule SMILES: Cc1coc(n1)CCO
Rotational constants A, B, C (GHz): 4.29824, 0.83206, 0.70624
Dipole moment mu (Debye): 0.9115
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1571.6826
Zero-point vibrational energy (Hartree): 0.147089
Internal energy at 0 K (Hartree): -439.124459
Internal energy at 298.15 K (Hartree): -439.115144
Enthalpy at 298.15 K (Hartree): -439.114199
Free energy at 298.15 K (Hartree): -439.159748
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1774.8157076591
Atomization energy at 298.15 K (kcal/mol): -1784.96817577
Atomization enthalpy at 298.15 K (kcal/mol): -1795.043460274
Atomization free energy at 298.15 K (kcal/mol): -1653.826324878