Molecule SMILES: O=CC12CC3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.80276, 1.53151, 1.34711
Dipole moment mu (Debye): 3.1161
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 958.8445
Zero-point vibrational energy (Hartree): 0.13678
Internal energy at 0 K (Hartree): -384.623544
Internal energy at 298.15 K (Hartree): -384.616859
Enthalpy at 298.15 K (Hartree): -384.615914
Free energy at 298.15 K (Hartree): -384.654752
Heat capacity at 298.15 K (cal/mol K): 27.02
Atomization energy at 0 K (kcal/mol): -1746.109680945
Atomization energy at 298.15 K (kcal/mol): -1757.0252
Atomization enthalpy at 298.15 K (kcal/mol): -1766.507488499
Atomization free energy at 298.15 K (kcal/mol): -1629.809045412