Molecule SMILES: CC12C3C4C3C1(O)C24C
Rotational constants A, B, C (GHz): 1.95256, 1.81062, 1.77538
Dipole moment mu (Debye): 1.2185
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 990.5881
Zero-point vibrational energy (Hartree): 0.156838
Internal energy at 0 K (Hartree): -385.786361
Internal energy at 298.15 K (Hartree): -385.777702
Enthalpy at 298.15 K (Hartree): -385.776758
Free energy at 298.15 K (Hartree): -385.818984
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1847.9361938841
Atomization energy at 298.15 K (kcal/mol): -1859.3901156611
Atomization enthalpy at 298.15 K (kcal/mol): -1870.059023679
Atomization free energy at 298.15 K (kcal/mol): -1719.1525218141