Molecule SMILES: O=CC12CCC1C(=O)C2
Rotational constants A, B, C (GHz): 2.48462, 1.51449, 1.11542
Dipole moment mu (Debye): 3.4773
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1095.2838
Zero-point vibrational energy (Hartree): 0.13453
Internal energy at 0 K (Hartree): -421.829079
Internal energy at 298.15 K (Hartree): -421.820954
Enthalpy at 298.15 K (Hartree): -421.820009
Free energy at 298.15 K (Hartree): -421.862412
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1738.408890497
Atomization energy at 298.15 K (kcal/mol): -1748.4201690831
Atomization enthalpy at 298.15 K (kcal/mol): -1757.902457582
Atomization free energy at 298.15 K (kcal/mol): -1623.185687917