Molecule SMILES: CC1CC(C2CC2)C1O
Rotational constants A, B, C (GHz): 2.63258, 1.16942, 1.01313
Dipole moment mu (Debye): 1.5272
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1318.4489
Zero-point vibrational energy (Hartree): 0.205518
Internal energy at 0 K (Hartree): -388.266117
Internal energy at 298.15 K (Hartree): -388.256421
Enthalpy at 298.15 K (Hartree): -388.255477
Free energy at 298.15 K (Hartree): -388.300751
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -2148.3021618601
Atomization energy at 298.15 K (kcal/mol): -2162.6595677801
Atomization enthalpy at 298.15 K (kcal/mol): -2175.700459818
Atomization free energy at 298.15 K (kcal/mol): -1994.0384868451