Molecule SMILES: OC12C3C4C3C1=CCC24
Rotational constants A, B, C (GHz): 2.52476, 2.3091, 1.81872
Dipole moment mu (Debye): 1.1274
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 834.0479
Zero-point vibrational energy (Hartree): 0.136089
Internal energy at 0 K (Hartree): -384.562515
Internal energy at 298.15 K (Hartree): -384.55584
Enthalpy at 298.15 K (Hartree): -384.554896
Free energy at 298.15 K (Hartree): -384.592918
Heat capacity at 298.15 K (cal/mol K): 28.426
Atomization energy at 0 K (kcal/mol): -1707.8134341841
Atomization energy at 298.15 K (kcal/mol): -1718.735228329
Atomization enthalpy at 298.15 K (kcal/mol): -1728.218144337
Atomization free energy at 298.15 K (kcal/mol): -1591.007653906