Molecule SMILES: CCCOCC1CN1C
Rotational constants A, B, C (GHz): 4.35632, 0.61647, 0.57604
Dipole moment mu (Debye): 1.9953
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 2042.0436
Zero-point vibrational energy (Hartree): 0.215321
Internal energy at 0 K (Hartree): -405.509612
Internal energy at 298.15 K (Hartree): -405.498651
Enthalpy at 298.15 K (Hartree): -405.497707
Free energy at 298.15 K (Hartree): -405.546999
Heat capacity at 298.15 K (cal/mol K): 38.719
Atomization energy at 0 K (kcal/mol): -2152.1506745571
Atomization energy at 298.15 K (kcal/mol): -2166.602206827
Atomization enthalpy at 298.15 K (kcal/mol): -2180.23609487
Atomization free energy at 298.15 K (kcal/mol): -1992.6209440141