Molecule SMILES: CCC1(C)COCC1O
Rotational constants A, B, C (GHz): 2.34452, 1.34653, 1.14885
Dipole moment mu (Debye): 1.5906
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1224.4767
Zero-point vibrational energy (Hartree): 0.205
Internal energy at 0 K (Hartree): -425.431727
Internal energy at 298.15 K (Hartree): -425.421661
Enthalpy at 298.15 K (Hartree): -425.420717
Free energy at 298.15 K (Hartree): -425.466371
Heat capacity at 298.15 K (cal/mol K): 37.811
Atomization energy at 0 K (kcal/mol): -2115.5480745871
Atomization energy at 298.15 K (kcal/mol): -2129.672674668
Atomization enthalpy at 298.15 K (kcal/mol): -2142.7135667061
Atomization free energy at 298.15 K (kcal/mol): -1961.03465099