Molecule SMILES: C1CC12C=CCOC2=O
Rotational constants A, B, C (GHz): 2.66935, 1.75321, 1.16137
Dipole moment mu (Debye): 4.0007
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1045.5057
Zero-point vibrational energy (Hartree): 0.136945
Internal energy at 0 K (Hartree): -421.859317
Internal energy at 298.15 K (Hartree): -421.851606
Enthalpy at 298.15 K (Hartree): -421.850662
Free energy at 298.15 K (Hartree): -421.892093
Heat capacity at 298.15 K (cal/mol K): 29.354
Atomization energy at 0 K (kcal/mol): -1757.383507639
Atomization energy at 298.15 K (kcal/mol): -1767.654574951
Atomization enthalpy at 298.15 K (kcal/mol): -1777.137490959
Atomization free energy at 298.15 K (kcal/mol): -1641.810782546