Molecule SMILES: CCC12OC1CC2(C)O
Rotational constants A, B, C (GHz): 2.16164, 1.55676, 1.26552
Dipole moment mu (Debye): 1.6452
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1138.6565
Zero-point vibrational energy (Hartree): 0.179752
Internal energy at 0 K (Hartree): -424.199958
Internal energy at 298.15 K (Hartree): -424.190279
Enthalpy at 298.15 K (Hartree): -424.189335
Free energy at 298.15 K (Hartree): -424.234038
Heat capacity at 298.15 K (cal/mol K): 36.885
Atomization energy at 0 K (kcal/mol): -1970.4535610801
Atomization energy at 298.15 K (kcal/mol): -1983.043901656
Atomization enthalpy at 298.15 K (kcal/mol): -1994.898801684
Atomization free energy at 298.15 K (kcal/mol): -1828.957184179