Molecule SMILES: CCC1OC2C(C)C12
Rotational constants A, B, C (GHz): 3.29993, 1.56924, 1.37265
Dipole moment mu (Debye): 1.5292
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1022.1971
Zero-point vibrational energy (Hartree): 0.176616
Internal energy at 0 K (Hartree): -348.966472
Internal energy at 298.15 K (Hartree): -348.958178
Enthalpy at 298.15 K (Hartree): -348.957234
Free energy at 298.15 K (Hartree): -348.999122
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1864.462898417
Atomization energy at 298.15 K (kcal/mol): -1877.033786214
Atomization enthalpy at 298.15 K (kcal/mol): -1888.296317746
Atomization free energy at 298.15 K (kcal/mol): -1731.452325723