Molecule SMILES: CC(C)C1CC2COC12
Rotational constants A, B, C (GHz): 2.92933, 1.22473, 1.02415
Dipole moment mu (Debye): 1.5929
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1285.4718
Zero-point vibrational energy (Hartree): 0.20568
Internal energy at 0 K (Hartree): -388.263985
Internal energy at 298.15 K (Hartree): -388.254792
Enthalpy at 298.15 K (Hartree): -388.253848
Free energy at 298.15 K (Hartree): -388.298127
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -2146.9643126721
Atomization energy at 298.15 K (kcal/mol): -2161.6373556191
Atomization enthalpy at 298.15 K (kcal/mol): -2174.678247657
Atomization free energy at 298.15 K (kcal/mol): -1992.3919032291