Molecule SMILES: O=CC1CCC2CC1C2
Rotational constants A, B, C (GHz): 2.98697, 1.31089, 1.14718
Dipole moment mu (Debye): 2.9025
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1149.2681
Zero-point vibrational energy (Hartree): 0.184991
Internal energy at 0 K (Hartree): -387.0988
Internal energy at 298.15 K (Hartree): -387.090883
Enthalpy at 298.15 K (Hartree): -387.089939
Free energy at 298.15 K (Hartree): -387.131745
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -2043.651858421
Atomization energy at 298.15 K (kcal/mol): -2057.3484973641
Atomization enthalpy at 298.15 K (kcal/mol): -2069.203397392
Atomization free energy at 298.15 K (kcal/mol): -1901.6992824771