Molecule SMILES: CC(C)C(C)CCCO
Rotational constants A, B, C (GHz): 3.29111, 0.61297, 0.54318
Dipole moment mu (Debye): 1.361
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3425
Electronic spatial extent r2 (Bohr^2): 2135.6895
Zero-point vibrational energy (Hartree): 0.249516
Internal energy at 0 K (Hartree): -390.69891
Internal energy at 298.15 K (Hartree): -390.686667
Enthalpy at 298.15 K (Hartree): -390.685723
Free energy at 298.15 K (Hartree): -390.737764
Heat capacity at 298.15 K (cal/mol K): 43.969
Atomization energy at 0 K (kcal/mol): -2419.1984246691
Atomization energy at 298.15 K (kcal/mol): -2435.5117761421
Atomization enthalpy at 298.15 K (kcal/mol): -2450.9246522
Atomization free energy at 298.15 K (kcal/mol): -2240.8409140901