Molecule SMILES: CC12C(O)C1C1CC2C1
Rotational constants A, B, C (GHz): 2.2946, 1.91488, 1.38855
Dipole moment mu (Debye): 1.2702
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1026.5699
Zero-point vibrational energy (Hartree): 0.184247
Internal energy at 0 K (Hartree): -387.044567
Internal energy at 298.15 K (Hartree): -387.03671
Enthalpy at 298.15 K (Hartree): -387.035766
Free energy at 298.15 K (Hartree): -387.076258
Heat capacity at 298.15 K (cal/mol K): 32.47
Atomization energy at 0 K (kcal/mol): -2009.620162824
Atomization energy at 298.15 K (kcal/mol): -2023.3544523071
Atomization enthalpy at 298.15 K (kcal/mol): -2035.209352335
Atomization free energy at 298.15 K (kcal/mol): -1866.880690594