Molecule SMILES: O=C1CCC2CC2C1=O
Rotational constants A, B, C (GHz): 2.29445, 1.79285, 1.23384
Dipole moment mu (Debye): 5.0227
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1031.6272
Zero-point vibrational energy (Hartree): 0.136831
Internal energy at 0 K (Hartree): -421.8525
Internal energy at 298.15 K (Hartree): -421.844703
Enthalpy at 298.15 K (Hartree): -421.843758
Free energy at 298.15 K (Hartree): -421.885318
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1753.1057787861
Atomization energy at 298.15 K (kcal/mol): -1763.322880324
Atomization enthalpy at 298.15 K (kcal/mol): -1772.805168823
Atomization free energy at 298.15 K (kcal/mol): -1637.5594090711