Molecule SMILES: O=COC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.61597, 1.09335, 1.03851
Dipole moment mu (Debye): 4.062
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1160.6846
Zero-point vibrational energy (Hartree): 0.135759
Internal energy at 0 K (Hartree): -421.793536
Internal energy at 298.15 K (Hartree): -421.785974
Enthalpy at 298.15 K (Hartree): -421.78503
Free energy at 298.15 K (Hartree): -421.826983
Heat capacity at 298.15 K (cal/mol K): 28.586
Atomization energy at 0 K (kcal/mol): -1716.1053381101
Atomization energy at 298.15 K (kcal/mol): -1726.469904263
Atomization enthalpy at 298.15 K (kcal/mol): -1735.952820271
Atomization free energy at 298.15 K (kcal/mol): -1600.953671556