Molecule SMILES: COC1(C)CC1CO
Rotational constants A, B, C (GHz): 3.4268, 1.28172, 1.10972
Dipole moment mu (Debye): 1.0211
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1157.9907
Zero-point vibrational energy (Hartree): 0.17438
Internal energy at 0 K (Hartree): -386.110654
Internal energy at 298.15 K (Hartree): -386.100945
Enthalpy at 298.15 K (Hartree): -386.100001
Free energy at 298.15 K (Hartree): -386.1451
Heat capacity at 298.15 K (cal/mol K): 34.814
Atomization energy at 0 K (kcal/mol): -1818.2625482921
Atomization energy at 298.15 K (kcal/mol): -1829.9448833451
Atomization enthalpy at 298.15 K (kcal/mol): -1841.207414877
Atomization free energy at 298.15 K (kcal/mol): -1686.12295809