Molecule SMILES: O=CC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.47437, 1.65317, 1.457
Dipole moment mu (Debye): 3.5806
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 898.4495
Zero-point vibrational energy (Hartree): 0.112634
Internal energy at 0 K (Hartree): -420.542217
Internal energy at 298.15 K (Hartree): -420.535707
Enthalpy at 298.15 K (Hartree): -420.534763
Free energy at 298.15 K (Hartree): -420.573503
Heat capacity at 298.15 K (cal/mol K): 25.529
Atomization energy at 0 K (kcal/mol): -1558.7430236531
Atomization energy at 298.15 K (kcal/mol): -1567.990623786
Atomization enthalpy at 298.15 K (kcal/mol): -1576.287547784
Atomization free energy at 298.15 K (kcal/mol): -1455.606271922