Molecule SMILES: CC1CC2(C)OC1C2O
Rotational constants A, B, C (GHz): 2.58973, 1.4947, 1.22263
Dipole moment mu (Debye): 1.488
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1128.1199
Zero-point vibrational energy (Hartree): 0.18236
Internal energy at 0 K (Hartree): -424.217002
Internal energy at 298.15 K (Hartree): -424.20831
Enthalpy at 298.15 K (Hartree): -424.207365
Free energy at 298.15 K (Hartree): -424.249626
Heat capacity at 298.15 K (cal/mol K): 34.584
Atomization energy at 0 K (kcal/mol): -1981.1488244761
Atomization energy at 298.15 K (kcal/mol): -1994.358516435
Atomization enthalpy at 298.15 K (kcal/mol): -2006.212788954
Atomization free energy at 298.15 K (kcal/mol): -1838.738794471