Molecule SMILES: CCC(CC)CCCO
Rotational constants A, B, C (GHz): 2.05907, 0.69633, 0.55557
Dipole moment mu (Debye): 1.3219
Isotropic polarizability alpha (Bohr^3): 93.35
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 2111.9923
Zero-point vibrational energy (Hartree): 0.250017
Internal energy at 0 K (Hartree): -390.699283
Internal energy at 298.15 K (Hartree): -390.687039
Enthalpy at 298.15 K (Hartree): -390.686095
Free energy at 298.15 K (Hartree): -390.737937
Heat capacity at 298.15 K (cal/mol K): 43.424
Atomization energy at 0 K (kcal/mol): -2419.432485526
Atomization energy at 298.15 K (kcal/mol): -2435.7452094901
Atomization enthalpy at 298.15 K (kcal/mol): -2451.158085548
Atomization free energy at 298.15 K (kcal/mol): -2240.9494731471