Molecule SMILES: CCOC1CC2(O)CC12
Rotational constants A, B, C (GHz): 4.79885, 0.82178, 0.77755
Dipole moment mu (Debye): 1.2791
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1541.6402
Zero-point vibrational energy (Hartree): 0.180775
Internal energy at 0 K (Hartree): -424.187472
Internal energy at 298.15 K (Hartree): -424.177972
Enthalpy at 298.15 K (Hartree): -424.177028
Free energy at 298.15 K (Hartree): -424.22213
Heat capacity at 298.15 K (cal/mol K): 35.545
Atomization energy at 0 K (kcal/mol): -1962.6184837061
Atomization energy at 298.15 K (kcal/mol): -1975.3211483931
Atomization enthalpy at 298.15 K (kcal/mol): -1987.176048421
Atomization free energy at 298.15 K (kcal/mol): -1821.4848070071