Molecule SMILES: CCC1=CCC2CC12O
Rotational constants A, B, C (GHz): 2.55163, 1.44641, 1.09854
Dipole moment mu (Debye): 1.2521
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1196.39
Zero-point vibrational energy (Hartree): 0.182385
Internal energy at 0 K (Hartree): -387.092893
Internal energy at 298.15 K (Hartree): -387.083946
Enthalpy at 298.15 K (Hartree): -387.083002
Free energy at 298.15 K (Hartree): -387.126157
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -2039.9451627581
Atomization energy at 298.15 K (kcal/mol): -2052.9954674311
Atomization enthalpy at 298.15 K (kcal/mol): -2064.850367459
Atomization free energy at 298.15 K (kcal/mol): -1898.1927621851