Molecule SMILES: COC1C2OC2C1(C)C
Rotational constants A, B, C (GHz): 2.29886, 1.45942, 1.21289
Dipole moment mu (Debye): 2.2056
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1168.6148
Zero-point vibrational energy (Hartree): 0.179588
Internal energy at 0 K (Hartree): -424.179533
Internal energy at 298.15 K (Hartree): -424.169874
Enthalpy at 298.15 K (Hartree): -424.16893
Free energy at 298.15 K (Hartree): -424.213753
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -1957.636689755
Atomization energy at 298.15 K (kcal/mol): -1970.239580511
Atomization enthalpy at 298.15 K (kcal/mol): -1982.094480539
Atomization free energy at 298.15 K (kcal/mol): -1816.2281641141