Molecule SMILES: CC1C2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.7677, 1.97641, 1.46181
Dipole moment mu (Debye): 3.5303
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 934.103
Zero-point vibrational energy (Hartree): 0.152734
Internal energy at 0 K (Hartree): -347.806692
Internal energy at 298.15 K (Hartree): -347.798697
Enthalpy at 298.15 K (Hartree): -347.797752
Free energy at 298.15 K (Hartree): -347.838669
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1764.542130311
Atomization energy at 298.15 K (kcal/mol): -1775.5235378111
Atomization enthalpy at 298.15 K (kcal/mol): -1785.599449824
Atomization free energy at 298.15 K (kcal/mol): -1644.480205832