Molecule SMILES: O=CCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.5807, 0.98883, 0.95981
Dipole moment mu (Debye): 3.0632
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1294.6044
Zero-point vibrational energy (Hartree): 0.159542
Internal energy at 0 K (Hartree): -385.895028
Internal energy at 298.15 K (Hartree): -385.886844
Enthalpy at 298.15 K (Hartree): -385.8859
Free energy at 298.15 K (Hartree): -385.928853
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1916.1257143871
Atomization energy at 298.15 K (kcal/mol): -1927.877702939
Atomization enthalpy at 298.15 K (kcal/mol): -1938.546610957
Atomization free energy at 298.15 K (kcal/mol): -1788.0963081351