Molecule SMILES: CC1C2C3C(C=O)C2C13
Rotational constants A, B, C (GHz): 5.59709, 0.93496, 0.91418
Dipole moment mu (Debye): 3.31
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1321.4121
Zero-point vibrational energy (Hartree): 0.158684
Internal energy at 0 K (Hartree): -385.823899
Internal energy at 298.15 K (Hartree): -385.815977
Enthalpy at 298.15 K (Hartree): -385.815033
Free energy at 298.15 K (Hartree): -385.856526
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1871.491626726
Atomization energy at 298.15 K (kcal/mol): -1883.4080226361
Atomization enthalpy at 298.15 K (kcal/mol): -1894.076930654
Atomization free energy at 298.15 K (kcal/mol): -1742.710464692