Molecule SMILES: O=CC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.37514, 1.65692, 1.45978
Dipole moment mu (Debye): 2.8851
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 926.8526
Zero-point vibrational energy (Hartree): 0.136734
Internal energy at 0 K (Hartree): -384.623838
Internal energy at 298.15 K (Hartree): -384.617067
Enthalpy at 298.15 K (Hartree): -384.616122
Free energy at 298.15 K (Hartree): -384.655267
Heat capacity at 298.15 K (cal/mol K): 27.039
Atomization energy at 0 K (kcal/mol): -1746.294168591
Atomization energy at 298.15 K (kcal/mol): -1757.155721872
Atomization enthalpy at 298.15 K (kcal/mol): -1766.638010371
Atomization free energy at 298.15 K (kcal/mol): -1630.1322125471