Molecule SMILES: CCC1COCC(C)O1
Rotational constants A, B, C (GHz): 2.3688, 1.25351, 0.87405
Dipole moment mu (Debye): 0.3501
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1405.6989
Zero-point vibrational energy (Hartree): 0.205703
Internal energy at 0 K (Hartree): -425.440028
Internal energy at 298.15 K (Hartree): -425.430459
Enthalpy at 298.15 K (Hartree): -425.429515
Free energy at 298.15 K (Hartree): -425.474241
Heat capacity at 298.15 K (cal/mol K): 36.249
Atomization energy at 0 K (kcal/mol): -2120.7570267961
Atomization energy at 298.15 K (kcal/mol): -2135.19349885
Atomization enthalpy at 298.15 K (kcal/mol): -2148.234390888
Atomization free energy at 298.15 K (kcal/mol): -1965.97314682