Molecule SMILES: CCC(C)C(C)C1CO1
Rotational constants A, B, C (GHz): 3.03612, 0.89458, 0.73355
Dipole moment mu (Debye): 1.7463
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1635.0176
Zero-point vibrational energy (Hartree): 0.226666
Internal energy at 0 K (Hartree): -389.478829
Internal energy at 298.15 K (Hartree): -389.467788
Enthalpy at 298.15 K (Hartree): -389.466844
Free energy at 298.15 K (Hartree): -389.515427
Heat capacity at 298.15 K (cal/mol K): 40.445
Atomization energy at 0 K (kcal/mol): -2281.4382363541
Atomization energy at 298.15 K (kcal/mol): -2296.7287481571
Atomization enthalpy at 298.15 K (kcal/mol): -2310.955632205
Atomization free energy at 298.15 K (kcal/mol): -2115.0360272431