Molecule SMILES: CCC1(CC(=O)O1)CC
Rotational constants A, B, C (GHz): 1.82044, 1.65885, 1.02545
Dipole moment mu (Debye): 4.1934
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1254.4568
Zero-point vibrational energy (Hartree): 0.180775
Internal energy at 0 K (Hartree): -424.272465
Internal energy at 298.15 K (Hartree): -424.262685
Enthalpy at 298.15 K (Hartree): -424.261741
Free energy at 298.15 K (Hartree): -424.307377
Heat capacity at 298.15 K (cal/mol K): 36.101
Atomization energy at 0 K (kcal/mol): -2015.9523561431
Atomization energy at 298.15 K (kcal/mol): -2028.4793183101
Atomization enthalpy at 298.15 K (kcal/mol): -2040.334218338
Atomization free energy at 298.15 K (kcal/mol): -1874.9780667301