Molecule SMILES: C1C2C1C1COC3C2C13
Rotational constants A, B, C (GHz): 2.76367, 2.08468, 1.79233
Dipole moment mu (Debye): 1.5925
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 864.2318
Zero-point vibrational energy (Hartree): 0.163372
Internal energy at 0 K (Hartree): -385.860087
Internal energy at 298.15 K (Hartree): -385.853963
Enthalpy at 298.15 K (Hartree): -385.853019
Free energy at 298.15 K (Hartree): -385.890146
Heat capacity at 298.15 K (cal/mol K): 26.931
Atomization energy at 0 K (kcal/mol): -1894.1999224181
Atomization energy at 298.15 K (kcal/mol): -1907.2445795101
Atomization enthalpy at 298.15 K (kcal/mol): -1917.913487528
Atomization free energy at 298.15 K (kcal/mol): -1763.8073172721