Molecule SMILES: CC1C2C(CO)C2C1C
Rotational constants A, B, C (GHz): 2.1293, 1.29742, 1.20669
Dipole moment mu (Debye): 2.0249
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1233.703
Zero-point vibrational energy (Hartree): 0.205448
Internal energy at 0 K (Hartree): -388.253598
Internal energy at 298.15 K (Hartree): -388.243737
Enthalpy at 298.15 K (Hartree): -388.242793
Free energy at 298.15 K (Hartree): -388.288006
Heat capacity at 298.15 K (cal/mol K): 37.356
Atomization energy at 0 K (kcal/mol): -2140.4463766891
Atomization energy at 298.15 K (kcal/mol): -2154.7002436241
Atomization enthalpy at 298.15 K (kcal/mol): -2167.741135662
Atomization free energy at 298.15 K (kcal/mol): -1986.0408846401