Molecule SMILES: CCC1(C)CCC(=O)O1
Rotational constants A, B, C (GHz): 2.43013, 1.28789, 1.1274
Dipole moment mu (Debye): 4.2896
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1223.1537
Zero-point vibrational energy (Hartree): 0.181946
Internal energy at 0 K (Hartree): -424.294927
Internal energy at 298.15 K (Hartree): -424.285623
Enthalpy at 298.15 K (Hartree): -424.284679
Free energy at 298.15 K (Hartree): -424.328921
Heat capacity at 298.15 K (cal/mol K): 35.17
Atomization energy at 0 K (kcal/mol): -2030.0474633011
Atomization energy at 298.15 K (kcal/mol): -2042.8731197521
Atomization enthalpy at 298.15 K (kcal/mol): -2054.72801978
Atomization free energy at 298.15 K (kcal/mol): -1888.4971206261