Molecule SMILES: CC1(C)C2OC2C1(C)O
Rotational constants A, B, C (GHz): 1.87935, 1.84028, 1.50845
Dipole moment mu (Debye): 1.1995
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1053.7577
Zero-point vibrational energy (Hartree): 0.179096
Internal energy at 0 K (Hartree): -424.193023
Internal energy at 298.15 K (Hartree): -424.183394
Enthalpy at 298.15 K (Hartree): -424.18245
Free energy at 298.15 K (Hartree): -424.226257
Heat capacity at 298.15 K (cal/mol K): 37.664
Atomization energy at 0 K (kcal/mol): -1966.1017861651
Atomization energy at 298.15 K (kcal/mol): -1978.7235021911
Atomization enthalpy at 298.15 K (kcal/mol): -1990.5784022191
Atomization free energy at 298.15 K (kcal/mol): -1824.07453665