Molecule SMILES: CCC1OC2CC1C2=O
Rotational constants A, B, C (GHz): 2.9043, 1.32227, 1.15769
Dipole moment mu (Debye): 2.4855
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1148.7714
Zero-point vibrational energy (Hartree): 0.159265
Internal energy at 0 K (Hartree): -423.018905
Internal energy at 298.15 K (Hartree): -423.010746
Enthalpy at 298.15 K (Hartree): -423.009802
Free energy at 298.15 K (Hartree): -423.051788
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1857.1837940171
Atomization energy at 298.15 K (kcal/mol): -1868.950842785
Atomization enthalpy at 298.15 K (kcal/mol): -1879.619750803
Atomization free energy at 298.15 K (kcal/mol): -1728.307250615