Molecule SMILES: CC12OCC1C2C=O
Rotational constants A, B, C (GHz): 3.42079, 1.65477, 1.3762
Dipole moment mu (Debye): 3.5692
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 933.8091
Zero-point vibrational energy (Hartree): 0.128981
Internal energy at 0 K (Hartree): -383.708397
Internal energy at 298.15 K (Hartree): -383.700744
Enthalpy at 298.15 K (Hartree): -383.6998
Free energy at 298.15 K (Hartree): -383.740405
Heat capacity at 298.15 K (cal/mol K): 28.106
Atomization energy at 0 K (kcal/mol): -1566.527900307
Atomization energy at 298.15 K (kcal/mol): -1575.946182888
Atomization enthalpy at 298.15 K (kcal/mol): -1584.8367304
Atomization free energy at 298.15 K (kcal/mol): -1459.600366707