Molecule SMILES: O=C1CCC23CC12CO3
Rotational constants A, B, C (GHz): 2.72244, 1.79821, 1.42844
Dipole moment mu (Debye): 2.2706
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 943.4777
Zero-point vibrational energy (Hartree): 0.13711
Internal energy at 0 K (Hartree): -421.797065
Internal energy at 298.15 K (Hartree): -421.790023
Enthalpy at 298.15 K (Hartree): -421.789079
Free energy at 298.15 K (Hartree): -421.828388
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1718.319817371
Atomization energy at 298.15 K (kcal/mol): -1729.0106882041
Atomization enthalpy at 298.15 K (kcal/mol): -1738.493604212
Atomization free energy at 298.15 K (kcal/mol): -1601.8353217011