Molecule SMILES: COC12CCC3OC1C23
Rotational constants A, B, C (GHz): 3.34321, 1.45904, 1.26602
Dipole moment mu (Debye): 0.9563
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1052.7632
Zero-point vibrational energy (Hartree): 0.159775
Internal energy at 0 K (Hartree): -422.976037
Internal energy at 298.15 K (Hartree): -422.968315
Enthalpy at 298.15 K (Hartree): -422.967371
Free energy at 298.15 K (Hartree): -423.00815
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1830.2837382051
Atomization energy at 298.15 K (kcal/mol): -1842.3250084061
Atomization enthalpy at 298.15 K (kcal/mol): -1852.993916424
Atomization free energy at 298.15 K (kcal/mol): -1700.9240128731