Molecule SMILES: O=CC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.20322, 1.16367, 1.1087
Dipole moment mu (Debye): 3.2146
Isotropic polarizability alpha (Bohr^3): 82.54
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1203.0241
Zero-point vibrational energy (Hartree): 0.184963
Internal energy at 0 K (Hartree): -387.101819
Internal energy at 298.15 K (Hartree): -387.093861
Enthalpy at 298.15 K (Hartree): -387.092917
Free energy at 298.15 K (Hartree): -387.134547
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -2045.546308092
Atomization energy at 298.15 K (kcal/mol): -2059.2172191661
Atomization enthalpy at 298.15 K (kcal/mol): -2071.072119194
Atomization free energy at 298.15 K (kcal/mol): -1903.4575626951