Molecule SMILES: CC1CC=CC2(CO2)C1
Rotational constants A, B, C (GHz): 2.80444, 1.30869, 0.98731
Dipole moment mu (Debye): 2.0678
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1255.1701
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -387.096338
Internal energy at 298.15 K (Hartree): -387.08796
Enthalpy at 298.15 K (Hartree): -387.087015
Free energy at 298.15 K (Hartree): -387.129029
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -2042.1069312631
Atomization energy at 298.15 K (kcal/mol): -2055.5142885571
Atomization enthalpy at 298.15 K (kcal/mol): -2067.368561076
Atomization free energy at 298.15 K (kcal/mol): -1899.9949680331