Molecule SMILES: CC12CC1C(=O)C21CC1
Rotational constants A, B, C (GHz): 2.17281, 1.8218, 1.26673
Dipole moment mu (Debye): 3.4724
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1067.1517
Zero-point vibrational energy (Hartree): 0.158498
Internal energy at 0 K (Hartree): -385.875558
Internal energy at 298.15 K (Hartree): -385.867157
Enthalpy at 298.15 K (Hartree): -385.866212
Free energy at 298.15 K (Hartree): -385.908232
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1903.9081141571
Atomization energy at 298.15 K (kcal/mol): -1915.5239332561
Atomization enthalpy at 298.15 K (kcal/mol): -1926.192213765
Atomization free energy at 298.15 K (kcal/mol): -1775.1564450461