Molecule SMILES: CCC12C3C4C3C1(O)C24
Rotational constants A, B, C (GHz): 2.67183, 1.56972, 1.20301
Dipole moment mu (Debye): 1.0979
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1095.2966
Zero-point vibrational energy (Hartree): 0.157659
Internal energy at 0 K (Hartree): -385.778894
Internal energy at 298.15 K (Hartree): -385.770638
Enthalpy at 298.15 K (Hartree): -385.769694
Free energy at 298.15 K (Hartree): -385.811618
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1843.250584181
Atomization energy at 298.15 K (kcal/mol): -1854.9573920851
Atomization enthalpy at 298.15 K (kcal/mol): -1865.626300103
Atomization free energy at 298.15 K (kcal/mol): -1714.5302905201