Molecule SMILES: CCC1C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.50729, 1.39431, 1.10889
Dipole moment mu (Debye): 1.3954
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1194.5137
Zero-point vibrational energy (Hartree): 0.182629
Internal energy at 0 K (Hartree): -424.202194
Internal energy at 298.15 K (Hartree): -424.193491
Enthalpy at 298.15 K (Hartree): -424.192546
Free energy at 298.15 K (Hartree): -424.235395
Heat capacity at 298.15 K (cal/mol K): 34.073
Atomization energy at 0 K (kcal/mol): -1971.8566712041
Atomization energy at 298.15 K (kcal/mol): -1985.0594605641
Atomization enthalpy at 298.15 K (kcal/mol): -1996.913733083
Atomization free energy at 298.15 K (kcal/mol): -1829.8087138921