Molecule SMILES: OCCCC1C2CC1C2
Rotational constants A, B, C (GHz): 5.0561, 0.64418, 0.63545
Dipole moment mu (Debye): 1.3773
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1843.8649
Zero-point vibrational energy (Hartree): 0.206543
Internal energy at 0 K (Hartree): -388.232658
Internal energy at 298.15 K (Hartree): -388.22342
Enthalpy at 298.15 K (Hartree): -388.222476
Free energy at 298.15 K (Hartree): -388.267734
Heat capacity at 298.15 K (cal/mol K): 34.758
Atomization energy at 0 K (kcal/mol): -2127.3063382291
Atomization energy at 298.15 K (kcal/mol): -2141.9511432711
Atomization enthalpy at 298.15 K (kcal/mol): -2154.992035309
Atomization free energy at 298.15 K (kcal/mol): -1973.3200221921