Molecule SMILES: ON=C1C2CC3C2C13O
Rotational constants A, B, C (GHz): 2.722, 1.57894, 1.14905
Dipole moment mu (Debye): 1.5169
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1050.5641
Zero-point vibrational energy (Hartree): 0.123495
Internal energy at 0 K (Hartree): -437.776744
Internal energy at 298.15 K (Hartree): -437.768974
Enthalpy at 298.15 K (Hartree): -437.76803
Free energy at 298.15 K (Hartree): -437.808752
Heat capacity at 298.15 K (cal/mol K): 30.439
Atomization energy at 0 K (kcal/mol): -1556.9640356381
Atomization energy at 298.15 K (kcal/mol): -1566.3088996661
Atomization enthalpy at 298.15 K (kcal/mol): -1575.198819669
Atomization free energy at 298.15 K (kcal/mol): -1447.2867576001