Molecule SMILES: CCC1CC2OC2C1=O
Rotational constants A, B, C (GHz): 2.55444, 1.4556, 1.17657
Dipole moment mu (Debye): 2.8409
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1126.3869
Zero-point vibrational energy (Hartree): 0.159221
Internal energy at 0 K (Hartree): -423.040394
Internal energy at 298.15 K (Hartree): -423.031946
Enthalpy at 298.15 K (Hartree): -423.031002
Free energy at 298.15 K (Hartree): -423.073764
Heat capacity at 298.15 K (cal/mol K): 31.737
Atomization energy at 0 K (kcal/mol): -1870.6683349181
Atomization energy at 298.15 K (kcal/mol): -1882.2540335851
Atomization enthalpy at 298.15 K (kcal/mol): -1892.922941603
Atomization free energy at 298.15 K (kcal/mol): -1742.097388399