Molecule SMILES: C1OC2C3C4C5C4C12C35
Rotational constants A, B, C (GHz): 4.08994, 1.83502, 1.64747
Dipole moment mu (Debye): 1.9215
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 841.3955
Zero-point vibrational energy (Hartree): 0.138121
Internal energy at 0 K (Hartree): -384.557985
Internal energy at 298.15 K (Hartree): -384.552269
Enthalpy at 298.15 K (Hartree): -384.551325
Free energy at 298.15 K (Hartree): -384.587657
Heat capacity at 298.15 K (cal/mol K): 25.141
Atomization energy at 0 K (kcal/mol): -1704.970818414
Atomization energy at 298.15 K (kcal/mol): -1716.4943936901
Atomization enthalpy at 298.15 K (kcal/mol): -1725.977309698
Atomization free energy at 298.15 K (kcal/mol): -1587.706329057