Molecule SMILES: CCCCC(C)C(C)O
Rotational constants A, B, C (GHz): 3.35112, 0.61959, 0.54635
Dipole moment mu (Debye): 1.3906
Isotropic polarizability alpha (Bohr^3): 93.51
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 2144.3373
Zero-point vibrational energy (Hartree): 0.24955
Internal energy at 0 K (Hartree): -390.706809
Internal energy at 298.15 K (Hartree): -390.69469
Enthalpy at 298.15 K (Hartree): -390.693746
Free energy at 298.15 K (Hartree): -390.744679
Heat capacity at 298.15 K (cal/mol K): 44.036
Atomization energy at 0 K (kcal/mol): -2424.1551182601
Atomization energy at 298.15 K (kcal/mol): -2440.5462808491
Atomization enthalpy at 298.15 K (kcal/mol): -2455.959156907
Atomization free energy at 298.15 K (kcal/mol): -2245.1801388251