Molecule SMILES: CC1(C)CCC1(C)O
Rotational constants A, B, C (GHz): 2.42827, 1.86246, 1.84541
Dipole moment mu (Debye): 1.2984
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 947.6459
Zero-point vibrational energy (Hartree): 0.197911
Internal energy at 0 K (Hartree): -350.207968
Internal energy at 298.15 K (Hartree): -350.198614
Enthalpy at 298.15 K (Hartree): -350.19767
Free energy at 298.15 K (Hartree): -350.240621
Heat capacity at 298.15 K (cal/mol K): 36.695
Atomization energy at 0 K (kcal/mol): -2015.661191967
Atomization energy at 298.15 K (kcal/mol): -2029.3440257121
Atomization enthalpy at 298.15 K (kcal/mol): -2041.792549254
Atomization free energy at 298.15 K (kcal/mol): -1869.281540028