Molecule SMILES: C1C2C3C=C4COC13C24
Rotational constants A, B, C (GHz): 2.43896, 1.85672, 1.20188
Dipole moment mu (Debye): 2.7923
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1030.7354
Zero-point vibrational energy (Hartree): 0.136385
Internal energy at 0 K (Hartree): -384.713345
Internal energy at 298.15 K (Hartree): -384.705923
Enthalpy at 298.15 K (Hartree): -384.704978
Free energy at 298.15 K (Hartree): -384.745593
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1802.4606166541
Atomization energy at 298.15 K (kcal/mol): -1812.9136615761
Atomization enthalpy at 298.15 K (kcal/mol): -1822.395950075
Atomization free energy at 298.15 K (kcal/mol): -1686.8125904811