Molecule SMILES: C1CC2C3C=CCC23O1
Rotational constants A, B, C (GHz): 3.77795, 1.49848, 1.26504
Dipole moment mu (Debye): 1.1317
Isotropic polarizability alpha (Bohr^3): 79.61
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1029.7169
Zero-point vibrational energy (Hartree): 0.162101
Internal energy at 0 K (Hartree): -385.89089
Internal energy at 298.15 K (Hartree): -385.884007
Enthalpy at 298.15 K (Hartree): -385.883063
Free energy at 298.15 K (Hartree): -385.921806
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1913.5290821451
Atomization energy at 298.15 K (kcal/mol): -1926.0974599061
Atomization enthalpy at 298.15 K (kcal/mol): -1936.766367924
Atomization free energy at 298.15 K (kcal/mol): -1783.6742522121