Molecule SMILES: CC1(C2(COC2)CO1)C
Rotational constants A, B, C (GHz): 2.54483, 1.33913, 1.29512
Dipole moment mu (Debye): 0.5423
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1132.1173
Zero-point vibrational energy (Hartree): 0.180921
Internal energy at 0 K (Hartree): -424.191682
Internal energy at 298.15 K (Hartree): -424.182493
Enthalpy at 298.15 K (Hartree): -424.181549
Free energy at 298.15 K (Hartree): -424.225824
Heat capacity at 298.15 K (cal/mol K): 34.51
Atomization energy at 0 K (kcal/mol): -1965.2602965961
Atomization energy at 298.15 K (kcal/mol): -1978.1581165821
Atomization enthalpy at 298.15 K (kcal/mol): -1990.01301661
Atomization free energy at 298.15 K (kcal/mol): -1823.802825253