Molecule SMILES: CCC(C)C1CCCO1
Rotational constants A, B, C (GHz): 3.52483, 0.8789, 0.84684
Dipole moment mu (Debye): 1.418
Isotropic polarizability alpha (Bohr^3): 89.11
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1554.9308
Zero-point vibrational energy (Hartree): 0.22915
Internal energy at 0 K (Hartree): -389.510765
Internal energy at 298.15 K (Hartree): -389.500419
Enthalpy at 298.15 K (Hartree): -389.499475
Free energy at 298.15 K (Hartree): -389.547192
Heat capacity at 298.15 K (cal/mol K): 37.947
Atomization energy at 0 K (kcal/mol): -2301.4783637781
Atomization energy at 298.15 K (kcal/mol): -2317.2049943361
Atomization enthalpy at 298.15 K (kcal/mol): -2331.431878384
Atomization free energy at 298.15 K (kcal/mol): -2134.9688506281