Molecule SMILES: CCC12CC1COCO2
Rotational constants A, B, C (GHz): 3.11666, 1.29076, 1.0846
Dipole moment mu (Debye): 1.544
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1201.6518
Zero-point vibrational energy (Hartree): 0.183311
Internal energy at 0 K (Hartree): -424.212903
Internal energy at 298.15 K (Hartree): -424.204355
Enthalpy at 298.15 K (Hartree): -424.203411
Free energy at 298.15 K (Hartree): -424.245986
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1978.5766650851
Atomization energy at 298.15 K (kcal/mol): -1991.8767183401
Atomization enthalpy at 298.15 K (kcal/mol): -2003.7316183681
Atomization free energy at 298.15 K (kcal/mol): -1836.4546617111