Molecule SMILES: OC12CC=C3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.73777, 2.38238, 1.62231
Dipole moment mu (Debye): 0.4529
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.1972
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 841.4614
Zero-point vibrational energy (Hartree): 0.136083
Internal energy at 0 K (Hartree): -384.561088
Internal energy at 298.15 K (Hartree): -384.554582
Enthalpy at 298.15 K (Hartree): -384.553638
Free energy at 298.15 K (Hartree): -384.591249
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1706.917978841
Atomization energy at 298.15 K (kcal/mol): -1717.945822007
Atomization enthalpy at 298.15 K (kcal/mol): -1727.428738015
Atomization free energy at 298.15 K (kcal/mol): -1589.960341385