Molecule SMILES: CC1OC2(C)CC1(O)C2
Rotational constants A, B, C (GHz): 2.57541, 1.58598, 1.21868
Dipole moment mu (Debye): 1.1301
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1110.8324
Zero-point vibrational energy (Hartree): 0.181451
Internal energy at 0 K (Hartree): -424.219428
Internal energy at 298.15 K (Hartree): -424.210582
Enthalpy at 298.15 K (Hartree): -424.209637
Free energy at 298.15 K (Hartree): -424.251982
Heat capacity at 298.15 K (cal/mol K): 35.451
Atomization energy at 0 K (kcal/mol): -1982.6711613101
Atomization energy at 298.15 K (kcal/mol): -1995.7842168831
Atomization enthalpy at 298.15 K (kcal/mol): -2007.638489402
Atomization free energy at 298.15 K (kcal/mol): -1840.2172056751