Molecule SMILES: CC12CC1C(=O)OCO2
Rotational constants A, B, C (GHz): 2.87377, 1.56725, 1.19445
Dipole moment mu (Debye): 3.9306
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1043.8978
Zero-point vibrational energy (Hartree): 0.136142
Internal energy at 0 K (Hartree): -458.988749
Internal energy at 298.15 K (Hartree): -458.980916
Enthalpy at 298.15 K (Hartree): -458.979971
Free energy at 298.15 K (Hartree): -459.021086
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1701.9273997641
Atomization energy at 298.15 K (kcal/mol): -1712.121283469
Atomization enthalpy at 298.15 K (kcal/mol): -1721.6035719681
Atomization free energy at 298.15 K (kcal/mol): -1585.8231745481