Molecule SMILES: O=C1CCC2CC2C1
Rotational constants A, B, C (GHz): 3.32444, 1.97337, 1.51573
Dipole moment mu (Debye): 3
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 880.3519
Zero-point vibrational energy (Hartree): 0.155961
Internal energy at 0 K (Hartree): -347.82677
Internal energy at 298.15 K (Hartree): -347.819731
Enthalpy at 298.15 K (Hartree): -347.818787
Free energy at 298.15 K (Hartree): -347.858335
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1777.141256013
Atomization energy at 298.15 K (kcal/mol): -1788.7225621171
Atomization enthalpy at 298.15 K (kcal/mol): -1798.799101639
Atomization free energy at 298.15 K (kcal/mol): -1656.8207978261