Molecule SMILES: C1CC12C=CCC2=O
Rotational constants A, B, C (GHz): 3.20832, 2.30486, 1.51202
Dipole moment mu (Debye): 2.5698
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 840.6303
Zero-point vibrational energy (Hartree): 0.131037
Internal energy at 0 K (Hartree): -346.628339
Internal energy at 298.15 K (Hartree): -346.621455
Enthalpy at 298.15 K (Hartree): -346.620511
Free energy at 298.15 K (Hartree): -346.659326
Heat capacity at 298.15 K (cal/mol K): 26.765
Atomization energy at 0 K (kcal/mol): -1652.966637548
Atomization energy at 298.15 K (kcal/mol): -1662.8681020591
Atomization enthalpy at 298.15 K (kcal/mol): -1671.758649571
Atomization free energy at 298.15 K (kcal/mol): -1545.654440931