Molecule SMILES: CCC1C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 2.95775, 1.13293, 0.99313
Dipole moment mu (Debye): 2.7971
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1272.4518
Zero-point vibrational energy (Hartree): 0.157866
Internal energy at 0 K (Hartree): -423.01181
Internal energy at 298.15 K (Hartree): -423.002664
Enthalpy at 298.15 K (Hartree): -423.001719
Free energy at 298.15 K (Hartree): -423.046278
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -1852.7316176621
Atomization energy at 298.15 K (kcal/mol): -1863.8793150471
Atomization enthalpy at 298.15 K (kcal/mol): -1874.547595556
Atomization free energy at 298.15 K (kcal/mol): -1724.849676025