Molecule SMILES: OC12C=CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 2.71428, 2.38593, 1.65037
Dipole moment mu (Debye): 1.1996
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 838.8901
Zero-point vibrational energy (Hartree): 0.137775
Internal energy at 0 K (Hartree): -384.6347
Internal energy at 298.15 K (Hartree): -384.628464
Enthalpy at 298.15 K (Hartree): -384.62752
Free energy at 298.15 K (Hartree): -384.664685
Heat capacity at 298.15 K (cal/mol K): 27.389
Atomization energy at 0 K (kcal/mol): -1753.1101713491
Atomization energy at 298.15 K (kcal/mol): -1764.307441945
Atomization enthalpy at 298.15 K (kcal/mol): -1773.790357953
Atomization free energy at 298.15 K (kcal/mol): -1636.042092309