Molecule SMILES: CC12C3CC1OC23C=O
Rotational constants A, B, C (GHz): 2.67891, 1.54003, 1.25688
Dipole moment mu (Debye): 4.8624
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1047.5542
Zero-point vibrational energy (Hartree): 0.134605
Internal energy at 0 K (Hartree): -421.772012
Internal energy at 298.15 K (Hartree): -421.764115
Enthalpy at 298.15 K (Hartree): -421.763171
Free energy at 298.15 K (Hartree): -421.804437
Heat capacity at 298.15 K (cal/mol K): 29.946
Atomization energy at 0 K (kcal/mol): -1702.5988343941
Atomization energy at 298.15 K (kcal/mol): -1712.7531850321
Atomization enthalpy at 298.15 K (kcal/mol): -1722.23610104
Atomization free energy at 298.15 K (kcal/mol): -1586.8058536421