Molecule SMILES: C1COCC2(CC2)OC1
Rotational constants A, B, C (GHz): 2.54164, 1.58435, 1.20563
Dipole moment mu (Debye): 1.0237
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1107.7789
Zero-point vibrational energy (Hartree): 0.183717
Internal energy at 0 K (Hartree): -424.202357
Internal energy at 298.15 K (Hartree): -424.194056
Enthalpy at 298.15 K (Hartree): -424.193112
Free energy at 298.15 K (Hartree): -424.235165
Heat capacity at 298.15 K (cal/mol K): 32.607
Atomization energy at 0 K (kcal/mol): -1971.9589551711
Atomization energy at 298.15 K (kcal/mol): -1985.414003149
Atomization enthalpy at 298.15 K (kcal/mol): -1997.268903177
Atomization free energy at 298.15 K (kcal/mol): -1829.664386822