Molecule SMILES: COC1(C)C(C)C1O
Rotational constants A, B, C (GHz): 2.49582, 1.77482, 1.55874
Dipole moment mu (Debye): 1.6975
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 984.7154
Zero-point vibrational energy (Hartree): 0.174082
Internal energy at 0 K (Hartree): -386.113491
Internal energy at 298.15 K (Hartree): -386.103734
Enthalpy at 298.15 K (Hartree): -386.10279
Free energy at 298.15 K (Hartree): -386.147473
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1820.0427913251
Atomization energy at 298.15 K (kcal/mol): -1831.695005946
Atomization enthalpy at 298.15 K (kcal/mol): -1842.957537478
Atomization free energy at 298.15 K (kcal/mol): -1687.6120369471