Molecule SMILES: CC(C)C1(C)CC(C)O1
Rotational constants A, B, C (GHz): 2.31388, 1.30954, 1.05216
Dipole moment mu (Debye): 1.4057
Isotropic polarizability alpha (Bohr^3): 88.59
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1324.9832
Zero-point vibrational energy (Hartree): 0.226715
Internal energy at 0 K (Hartree): -389.496561
Internal energy at 298.15 K (Hartree): -389.485946
Enthalpy at 298.15 K (Hartree): -389.485002
Free energy at 298.15 K (Hartree): -389.531732
Heat capacity at 298.15 K (cal/mol K): 40.587
Atomization energy at 0 K (kcal/mol): -2292.5652259421
Atomization energy at 298.15 K (kcal/mol): -2308.1230565791
Atomization enthalpy at 298.15 K (kcal/mol): -2322.349940627
Atomization free energy at 298.15 K (kcal/mol): -2125.267561488