Molecule SMILES: CC1C2C3C(O)C2C13O
Rotational constants A, B, C (GHz): 3.22182, 1.42608, 1.19813
Dipole moment mu (Debye): 2.6944
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1083.0218
Zero-point vibrational energy (Hartree): 0.158682
Internal energy at 0 K (Hartree): -422.95288
Internal energy at 298.15 K (Hartree): -422.944742
Enthalpy at 298.15 K (Hartree): -422.943797
Free energy at 298.15 K (Hartree): -422.984967
Heat capacity at 298.15 K (cal/mol K): 32.653
Atomization energy at 0 K (kcal/mol): -1815.7525122921
Atomization energy at 298.15 K (kcal/mol): -1827.5327387491
Atomization enthalpy at 298.15 K (kcal/mol): -1838.2010192581
Atomization free energy at 298.15 K (kcal/mol): -1686.376471726