Molecule SMILES: OC12CC3C1CC23C=O
Rotational constants A, B, C (GHz): 2.47695, 1.60427, 1.49729
Dipole moment mu (Debye): 1.4939
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 975.6485
Zero-point vibrational energy (Hartree): 0.134881
Internal energy at 0 K (Hartree): -421.759893
Internal energy at 298.15 K (Hartree): -421.752069
Enthalpy at 298.15 K (Hartree): -421.751125
Free energy at 298.15 K (Hartree): -421.79233
Heat capacity at 298.15 K (cal/mol K): 30.095
Atomization energy at 0 K (kcal/mol): -1694.994052823
Atomization energy at 298.15 K (kcal/mol): -1705.194211618
Atomization enthalpy at 298.15 K (kcal/mol): -1714.677127626
Atomization free energy at 298.15 K (kcal/mol): -1579.2086021791