Molecule SMILES: CC1(C)C(O)C1CO
Rotational constants A, B, C (GHz): 3.16222, 1.44817, 1.34874
Dipole moment mu (Debye): 2.5009
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1042.3391
Zero-point vibrational energy (Hartree): 0.175698
Internal energy at 0 K (Hartree): -386.123265
Internal energy at 298.15 K (Hartree): -386.114084
Enthalpy at 298.15 K (Hartree): -386.11314
Free energy at 298.15 K (Hartree): -386.156322
Heat capacity at 298.15 K (cal/mol K): 34.727
Atomization energy at 0 K (kcal/mol): -1826.1760642911
Atomization energy at 298.15 K (kcal/mol): -1838.189724096
Atomization enthalpy at 298.15 K (kcal/mol): -1849.452255628
Atomization free energy at 298.15 K (kcal/mol): -1693.164864088