Molecule SMILES: CC1C2C(=O)C=CC12C
Rotational constants A, B, C (GHz): 2.3593, 1.53209, 1.3072
Dipole moment mu (Debye): 3.7313
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1088.9661
Zero-point vibrational energy (Hartree): 0.158966
Internal energy at 0 K (Hartree): -385.918431
Internal energy at 298.15 K (Hartree): -385.909946
Enthalpy at 298.15 K (Hartree): -385.909002
Free energy at 298.15 K (Hartree): -385.951072
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1930.811307514
Atomization energy at 298.15 K (kcal/mol): -1942.374415857
Atomization enthalpy at 298.15 K (kcal/mol): -1953.043323875
Atomization free energy at 298.15 K (kcal/mol): -1802.0389306061