Molecule SMILES: O=C1CCC2CC2CC1
Rotational constants A, B, C (GHz): 2.90098, 1.35044, 1.03676
Dipole moment mu (Debye): 2.9836
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1192.8734
Zero-point vibrational energy (Hartree): 0.185017
Internal energy at 0 K (Hartree): -387.114504
Internal energy at 298.15 K (Hartree): -387.106442
Enthalpy at 298.15 K (Hartree): -387.105498
Free energy at 298.15 K (Hartree): -387.147179
Heat capacity at 298.15 K (cal/mol K): 32.041
Atomization energy at 0 K (kcal/mol): -2053.5062597571
Atomization energy at 298.15 K (kcal/mol): -2067.111909895
Atomization enthalpy at 298.15 K (kcal/mol): -2078.966809923
Atomization free energy at 298.15 K (kcal/mol): -1911.384256383