Molecule SMILES: OC12C3C4C5C(C15)C2C34
Rotational constants A, B, C (GHz): 2.9225, 2.26714, 1.82784
Dipole moment mu (Debye): 1.3789
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 807.8311
Zero-point vibrational energy (Hartree): 0.137877
Internal energy at 0 K (Hartree): -384.624046
Internal energy at 298.15 K (Hartree): -384.618045
Enthalpy at 298.15 K (Hartree): -384.617101
Free energy at 298.15 K (Hartree): -384.653881
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1746.4246904631
Atomization energy at 298.15 K (kcal/mol): -1757.7694256741
Atomization enthalpy at 298.15 K (kcal/mol): -1767.252341682
Atomization free energy at 298.15 K (kcal/mol): -1629.262485073