Molecule SMILES: CC1(O)CCCCOC1
Rotational constants A, B, C (GHz): 2.49974, 1.38916, 1.14156
Dipole moment mu (Debye): 1.9302
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1203.4486
Zero-point vibrational energy (Hartree): 0.206959
Internal energy at 0 K (Hartree): -425.436283
Internal energy at 298.15 K (Hartree): -425.427091
Enthalpy at 298.15 K (Hartree): -425.426147
Free energy at 298.15 K (Hartree): -425.469813
Heat capacity at 298.15 K (cal/mol K): 36.242
Atomization energy at 0 K (kcal/mol): -2118.4070055911
Atomization energy at 298.15 K (kcal/mol): -2133.0800485381
Atomization enthalpy at 298.15 K (kcal/mol): -2146.120940576
Atomization free energy at 298.15 K (kcal/mol): -1963.194536968