Molecule SMILES: CC1(C)CC2OC2C1O
Rotational constants A, B, C (GHz): 2.38674, 1.63236, 1.32627
Dipole moment mu (Debye): 2.3537
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1071.3996
Zero-point vibrational energy (Hartree): 0.182297
Internal energy at 0 K (Hartree): -424.222327
Internal energy at 298.15 K (Hartree): -424.213672
Enthalpy at 298.15 K (Hartree): -424.212727
Free energy at 298.15 K (Hartree): -424.255034
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -1984.4903099011
Atomization energy at 298.15 K (kcal/mol): -1997.723219693
Atomization enthalpy at 298.15 K (kcal/mol): -2009.577492212
Atomization free energy at 298.15 K (kcal/mol): -1842.1323631431