Molecule SMILES: CC1OC2(CC2)C1(C)O
Rotational constants A, B, C (GHz): 2.30389, 1.50046, 1.24146
Dipole moment mu (Debye): 2.3929
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1145.9274
Zero-point vibrational energy (Hartree): 0.179423
Internal energy at 0 K (Hartree): -424.200463
Internal energy at 298.15 K (Hartree): -424.19074
Enthalpy at 298.15 K (Hartree): -424.189796
Free energy at 298.15 K (Hartree): -424.234421
Heat capacity at 298.15 K (cal/mol K): 37.261
Atomization energy at 0 K (kcal/mol): -1970.7704531251
Atomization energy at 298.15 K (kcal/mol): -1983.333183305
Atomization enthalpy at 298.15 K (kcal/mol): -1995.188083333
Atomization free energy at 298.15 K (kcal/mol): -1829.1975201261