Molecule SMILES: CC(C)(C1=CCOC1)O
Rotational constants A, B, C (GHz): 3.0025, 1.11657, 1.00002
Dipole moment mu (Debye): 1.1825
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1291.7188
Zero-point vibrational energy (Hartree): 0.180579
Internal energy at 0 K (Hartree): -424.23281
Internal energy at 298.15 K (Hartree): -424.223046
Enthalpy at 298.15 K (Hartree): -424.222102
Free energy at 298.15 K (Hartree): -424.267406
Heat capacity at 298.15 K (cal/mol K): 36.433
Atomization energy at 0 K (kcal/mol): -1991.068486748
Atomization energy at 298.15 K (kcal/mol): -2003.605489059
Atomization enthalpy at 298.15 K (kcal/mol): -2015.460389087
Atomization free energy at 298.15 K (kcal/mol): -1849.895904491