Molecule SMILES: CC1C2OC2C(C)C1O
Rotational constants A, B, C (GHz): 2.5611, 1.58976, 1.2548
Dipole moment mu (Debye): 2.5277
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1099.4187
Zero-point vibrational energy (Hartree): 0.182807
Internal energy at 0 K (Hartree): -424.229531
Internal energy at 298.15 K (Hartree): -424.2208
Enthalpy at 298.15 K (Hartree): -424.219856
Free energy at 298.15 K (Hartree): -424.262361
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -1989.0108847371
Atomization energy at 298.15 K (kcal/mol): -2002.196103845
Atomization enthalpy at 298.15 K (kcal/mol): -2014.051003873
Atomization free energy at 298.15 K (kcal/mol): -1846.730121586