Molecule SMILES: CC1CC2OC2C1(C)O
Rotational constants A, B, C (GHz): 2.09046, 1.73431, 1.30697
Dipole moment mu (Debye): 1.919
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1089.4284
Zero-point vibrational energy (Hartree): 0.181403
Internal energy at 0 K (Hartree): -424.221756
Internal energy at 298.15 K (Hartree): -424.212687
Enthalpy at 298.15 K (Hartree): -424.211743
Free energy at 298.15 K (Hartree): -424.255093
Heat capacity at 298.15 K (cal/mol K): 35.551
Atomization energy at 0 K (kcal/mol): -1984.1320022621
Atomization energy at 298.15 K (kcal/mol): -1997.1051233281
Atomization enthalpy at 298.15 K (kcal/mol): -2008.9600233561
Atomization free energy at 298.15 K (kcal/mol): -1842.169386174