Molecule SMILES: O=CC1CCC2(CC2)C1
Rotational constants A, B, C (GHz): 3.83191, 0.95312, 0.86161
Dipole moment mu (Debye): 2.9059
Isotropic polarizability alpha (Bohr^3): 83.87
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1391.827
Zero-point vibrational energy (Hartree): 0.183044
Internal energy at 0 K (Hartree): -387.104361
Internal energy at 298.15 K (Hartree): -387.095695
Enthalpy at 298.15 K (Hartree): -387.094751
Free energy at 298.15 K (Hartree): -387.13899
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -2047.14143597
Atomization energy at 298.15 K (kcal/mol): -2060.368070672
Atomization enthalpy at 298.15 K (kcal/mol): -2072.2229707
Atomization free energy at 298.15 K (kcal/mol): -1906.245585182