Molecule SMILES: CC1(C=O)C=CC2CC12
Rotational constants A, B, C (GHz): 3.05116, 1.33863, 1.24132
Dipole moment mu (Debye): 2.822
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1092.2064
Zero-point vibrational energy (Hartree): 0.158788
Internal energy at 0 K (Hartree): -385.898117
Internal energy at 298.15 K (Hartree): -385.889748
Enthalpy at 298.15 K (Hartree): -385.888803
Free energy at 298.15 K (Hartree): -385.931081
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1918.0640896881
Atomization energy at 298.15 K (kcal/mol): -1929.699989075
Atomization enthalpy at 298.15 K (kcal/mol): -1940.368269584
Atomization free energy at 298.15 K (kcal/mol): -1789.494398187