Molecule SMILES: OC1C2CCC1C2C=O
Rotational constants A, B, C (GHz): 2.79699, 1.41401, 1.19925
Dipole moment mu (Debye): 3.6831
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1089.4604
Zero-point vibrational energy (Hartree): 0.16025
Internal energy at 0 K (Hartree): -423.021361
Internal energy at 298.15 K (Hartree): -423.013347
Enthalpy at 298.15 K (Hartree): -423.012402
Free energy at 298.15 K (Hartree): -423.053983
Heat capacity at 298.15 K (cal/mol K): 31.06
Atomization energy at 0 K (kcal/mol): -1858.7249561211
Atomization energy at 298.15 K (kcal/mol): -1870.5829936941
Atomization enthalpy at 298.15 K (kcal/mol): -1881.251274203
Atomization free energy at 298.15 K (kcal/mol): -1729.6846328701