Molecule SMILES: CC1C2OC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.29157, 1.57576, 1.20996
Dipole moment mu (Debye): 5.584
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1054.7692
Zero-point vibrational energy (Hartree): 0.110518
Internal energy at 0 K (Hartree): -457.767731
Internal energy at 298.15 K (Hartree): -457.759484
Enthalpy at 298.15 K (Hartree): -457.758539
Free energy at 298.15 K (Hartree): -457.800906
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1563.5792355161
Atomization energy at 298.15 K (kcal/mol): -1571.736225007
Atomization enthalpy at 298.15 K (kcal/mol): -1580.032521496
Atomization free energy at 298.15 K (kcal/mol): -1461.371824614