Molecule SMILES: CCCC1CC1(C)CO
Rotational constants A, B, C (GHz): 4.28531, 0.6589, 0.62885
Dipole moment mu (Debye): 1.344
Isotropic polarizability alpha (Bohr^3): 90.61
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1913.2986
Zero-point vibrational energy (Hartree): 0.22678
Internal energy at 0 K (Hartree): -389.484627
Internal energy at 298.15 K (Hartree): -389.473304
Enthalpy at 298.15 K (Hartree): -389.47236
Free energy at 298.15 K (Hartree): -389.521346
Heat capacity at 298.15 K (cal/mol K): 41.244
Atomization energy at 0 K (kcal/mol): -2285.0765335361
Atomization energy at 298.15 K (kcal/mol): -2300.1900878011
Atomization enthalpy at 298.15 K (kcal/mol): -2314.416971849
Atomization free energy at 298.15 K (kcal/mol): -2118.7502530141