Molecule SMILES: CCC1C2OC2C11CC1
Rotational constants A, B, C (GHz): 2.46271, 1.40771, 1.06977
Dipole moment mu (Debye): 1.7289
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1222.7284
Zero-point vibrational energy (Hartree): 0.181639
Internal energy at 0 K (Hartree): -387.037808
Internal energy at 298.15 K (Hartree): -387.029056
Enthalpy at 298.15 K (Hartree): -387.028112
Free energy at 298.15 K (Hartree): -387.071236
Heat capacity at 298.15 K (cal/mol K): 33.776
Atomization energy at 0 K (kcal/mol): -2005.378829493
Atomization energy at 298.15 K (kcal/mol): -2018.5514984211
Atomization enthalpy at 298.15 K (kcal/mol): -2030.406398449
Atomization free energy at 298.15 K (kcal/mol): -1863.729340396