Molecule SMILES: CC(C)C1CC(C)O1
Rotational constants A, B, C (GHz): 3.63797, 1.31304, 1.24457
Dipole moment mu (Debye): 1.4679
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1134.9415
Zero-point vibrational energy (Hartree): 0.198903
Internal energy at 0 K (Hartree): -350.205323
Internal energy at 298.15 K (Hartree): -350.195974
Enthalpy at 298.15 K (Hartree): -350.19503
Free energy at 298.15 K (Hartree): -350.239334
Heat capacity at 298.15 K (cal/mol K): 34.635
Atomization energy at 0 K (kcal/mol): -2014.0014306621
Atomization energy at 298.15 K (kcal/mol): -2027.687401952
Atomization enthalpy at 298.15 K (kcal/mol): -2040.135925494
Atomization free energy at 298.15 K (kcal/mol): -1868.473935945