Molecule SMILES: CCCC(C)(CC)CO
Rotational constants A, B, C (GHz): 2.29868, 0.93028, 0.82688
Dipole moment mu (Debye): 1.3054
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1632.9214
Zero-point vibrational energy (Hartree): 0.249532
Internal energy at 0 K (Hartree): -390.700018
Internal energy at 298.15 K (Hartree): -390.687864
Enthalpy at 298.15 K (Hartree): -390.68692
Free energy at 298.15 K (Hartree): -390.737612
Heat capacity at 298.15 K (cal/mol K): 44.407
Atomization energy at 0 K (kcal/mol): -2419.8937046411
Atomization energy at 298.15 K (kcal/mol): -2436.2629044151
Atomization enthalpy at 298.15 K (kcal/mol): -2451.675780473
Atomization free energy at 298.15 K (kcal/mol): -2240.7455327221