Molecule SMILES: CC(C)C(C)C(C)CO
Rotational constants A, B, C (GHz): 2.20235, 0.95016, 0.83232
Dipole moment mu (Debye): 1.3263
Isotropic polarizability alpha (Bohr^3): 92.08
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3401
Electronic spatial extent r2 (Bohr^2): 1608.2401
Zero-point vibrational energy (Hartree): 0.24953
Internal energy at 0 K (Hartree): -390.696758
Internal energy at 298.15 K (Hartree): -390.684657
Enthalpy at 298.15 K (Hartree): -390.683713
Free energy at 298.15 K (Hartree): -390.73433
Heat capacity at 298.15 K (cal/mol K): 44.546
Atomization energy at 0 K (kcal/mol): -2417.8480253011
Atomization energy at 298.15 K (kcal/mol): -2434.2504830521
Atomization enthalpy at 298.15 K (kcal/mol): -2449.66335911
Atomization free energy at 298.15 K (kcal/mol): -2238.6860481841