Molecule SMILES: CC1CCC(C)C(=O)O1
Rotational constants A, B, C (GHz): 2.38465, 1.42668, 1.03893
Dipole moment mu (Debye): 4.291
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1233.7284
Zero-point vibrational energy (Hartree): 0.182866
Internal energy at 0 K (Hartree): -424.286532
Internal energy at 298.15 K (Hartree): -424.277398
Enthalpy at 298.15 K (Hartree): -424.276454
Free energy at 298.15 K (Hartree): -424.320616
Heat capacity at 298.15 K (cal/mol K): 34.45
Atomization energy at 0 K (kcal/mol): -2024.7795252461
Atomization energy at 298.15 K (kcal/mol): -2037.7118582271
Atomization enthalpy at 298.15 K (kcal/mol): -2049.566758255
Atomization free energy at 298.15 K (kcal/mol): -1883.2856583811