Molecule SMILES: CC1C2(CO2)CC1(C)C
Rotational constants A, B, C (GHz): 2.52058, 1.34117, 1.11351
Dipole moment mu (Debye): 1.7492
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1234.1243
Zero-point vibrational energy (Hartree): 0.203273
Internal energy at 0 K (Hartree): -388.271961
Internal energy at 298.15 K (Hartree): -388.262077
Enthalpy at 298.15 K (Hartree): -388.261133
Free energy at 298.15 K (Hartree): -388.306278
Heat capacity at 298.15 K (cal/mol K): 38.079
Atomization energy at 0 K (kcal/mol): -2151.969324456
Atomization energy at 298.15 K (kcal/mol): -2166.208758684
Atomization enthalpy at 298.15 K (kcal/mol): -2179.249650722
Atomization free energy at 298.15 K (kcal/mol): -1997.5067290881