Molecule SMILES: CC12CC(C=C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.85065, 1.75236, 1.43059
Dipole moment mu (Debye): 4.3391
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 952.8862
Zero-point vibrational energy (Hartree): 0.13716
Internal energy at 0 K (Hartree): -421.871935
Internal energy at 298.15 K (Hartree): -421.864835
Enthalpy at 298.15 K (Hartree): -421.863891
Free energy at 298.15 K (Hartree): -421.903065
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1765.3014162011
Atomization energy at 298.15 K (kcal/mol): -1775.9558915121
Atomization enthalpy at 298.15 K (kcal/mol): -1785.4388075201
Atomization free energy at 298.15 K (kcal/mol): -1648.6958112941