Molecule SMILES: C1CC12C(=O)OC23CC3
Rotational constants A, B, C (GHz): 2.42057, 1.6889, 1.18397
Dipole moment mu (Debye): 4.2304
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1063.9003
Zero-point vibrational energy (Hartree): 0.135289
Internal energy at 0 K (Hartree): -421.821543
Internal energy at 298.15 K (Hartree): -421.813684
Enthalpy at 298.15 K (Hartree): -421.81274
Free energy at 298.15 K (Hartree): -421.853911
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1733.6799826731
Atomization energy at 298.15 K (kcal/mol): -1743.8581786531
Atomization enthalpy at 298.15 K (kcal/mol): -1753.341094661
Atomization free energy at 298.15 K (kcal/mol): -1617.851233908