Molecule SMILES: CC1(C)CCOCC1O
Rotational constants A, B, C (GHz): 2.15364, 1.581, 1.30268
Dipole moment mu (Debye): 1.7731
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1132.0236
Zero-point vibrational energy (Hartree): 0.206362
Internal energy at 0 K (Hartree): -425.440082
Internal energy at 298.15 K (Hartree): -425.430894
Enthalpy at 298.15 K (Hartree): -425.42995
Free energy at 298.15 K (Hartree): -425.472972
Heat capacity at 298.15 K (cal/mol K): 36.902
Atomization energy at 0 K (kcal/mol): -2120.7909122821
Atomization energy at 298.15 K (kcal/mol): -2135.4664652651
Atomization enthalpy at 298.15 K (kcal/mol): -2148.5073573031
Atomization free energy at 298.15 K (kcal/mol): -1965.1768378991