Molecule SMILES: O=CC12C3CC4C(C14)C23
Rotational constants A, B, C (GHz): 3.60109, 1.47092, 1.36517
Dipole moment mu (Debye): 3.5171
Isotropic polarizability alpha (Bohr^3): 77.08
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 977.6882
Zero-point vibrational energy (Hartree): 0.137456
Internal energy at 0 K (Hartree): -384.663216
Internal energy at 298.15 K (Hartree): -384.656566
Enthalpy at 298.15 K (Hartree): -384.655622
Free energy at 298.15 K (Hartree): -384.694315
Heat capacity at 298.15 K (cal/mol K): 27.01
Atomization energy at 0 K (kcal/mol): -1771.004217993
Atomization energy at 298.15 K (kcal/mol): -1781.941699863
Atomization enthalpy at 298.15 K (kcal/mol): -1791.424615871
Atomization free energy at 298.15 K (kcal/mol): -1654.635183979