Molecule SMILES: CC(C)CC(C)C1CO1
Rotational constants A, B, C (GHz): 3.29977, 0.77322, 0.72574
Dipole moment mu (Debye): 1.6677
Isotropic polarizability alpha (Bohr^3): 89.36
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3396
Electronic spatial extent r2 (Bohr^2): 1721.4325
Zero-point vibrational energy (Hartree): 0.226817
Internal energy at 0 K (Hartree): -389.480055
Internal energy at 298.15 K (Hartree): -389.469099
Enthalpy at 298.15 K (Hartree): -389.468155
Free energy at 298.15 K (Hartree): -389.516759
Heat capacity at 298.15 K (cal/mol K): 40.236
Atomization energy at 0 K (kcal/mol): -2282.2075623881
Atomization energy at 298.15 K (kcal/mol): -2297.5514124561
Atomization enthalpy at 298.15 K (kcal/mol): -2311.778296504
Atomization free energy at 298.15 K (kcal/mol): -2115.8718692311