Molecule SMILES: C1C2C1C13COC1C2C3
Rotational constants A, B, C (GHz): 3.4041, 1.72307, 1.58014
Dipole moment mu (Debye): 1.9274
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 916.4051
Zero-point vibrational energy (Hartree): 0.162491
Internal energy at 0 K (Hartree): -385.789229
Internal energy at 298.15 K (Hartree): -385.783045
Enthalpy at 298.15 K (Hartree): -385.782101
Free energy at 298.15 K (Hartree): -385.819265
Heat capacity at 298.15 K (cal/mol K): 27.448
Atomization energy at 0 K (kcal/mol): -1849.735889696
Atomization energy at 298.15 K (kcal/mol): -1862.7428962481
Atomization enthalpy at 298.15 K (kcal/mol): -1873.411804266
Atomization free energy at 298.15 K (kcal/mol): -1719.328851843