Molecule SMILES: CCCC1CC1(C)O
Rotational constants A, B, C (GHz): 4.52426, 0.9257, 0.87169
Dipole moment mu (Debye): 1.2629
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1433.7648
Zero-point vibrational energy (Hartree): 0.197945
Internal energy at 0 K (Hartree): -350.200837
Internal energy at 298.15 K (Hartree): -350.190946
Enthalpy at 298.15 K (Hartree): -350.190002
Free energy at 298.15 K (Hartree): -350.235455
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -2011.186425288
Atomization energy at 298.15 K (kcal/mol): -2024.5322867001
Atomization enthalpy at 298.15 K (kcal/mol): -2036.980810242
Atomization free energy at 298.15 K (kcal/mol): -1866.0398285341