Molecule SMILES: CC1OC2(C)CCC1O2
Rotational constants A, B, C (GHz): 2.69598, 1.63318, 1.39656
Dipole moment mu (Debye): 1.4214
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1049.9446
Zero-point vibrational energy (Hartree): 0.183555
Internal energy at 0 K (Hartree): -424.256169
Internal energy at 298.15 K (Hartree): -424.248
Enthalpy at 298.15 K (Hartree): -424.247056
Free energy at 298.15 K (Hartree): -424.288334
Heat capacity at 298.15 K (cal/mol K): 32.86
Atomization energy at 0 K (kcal/mol): -2005.7264694791
Atomization energy at 298.15 K (kcal/mol): -2019.2643486451
Atomization enthalpy at 298.15 K (kcal/mol): -2031.119248673
Atomization free energy at 298.15 K (kcal/mol): -1863.028412843