Molecule SMILES: O=CCC1=CCC2CC12
Rotational constants A, B, C (GHz): 3.47938, 1.03467, 0.91051
Dipole moment mu (Debye): 2.5457
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1318.5357
Zero-point vibrational energy (Hartree): 0.159295
Internal energy at 0 K (Hartree): -385.900546
Internal energy at 298.15 K (Hartree): -385.892219
Enthalpy at 298.15 K (Hartree): -385.891275
Free energy at 298.15 K (Hartree): -385.934847
Heat capacity at 298.15 K (cal/mol K): 31.126
Atomization energy at 0 K (kcal/mol): -1919.5883090491
Atomization energy at 298.15 K (kcal/mol): -1931.2505638141
Atomization enthalpy at 298.15 K (kcal/mol): -1941.919471832
Atomization free energy at 298.15 K (kcal/mol): -1791.8575970811