Molecule SMILES: CCC(=O)C1CCC1O
Rotational constants A, B, C (GHz): 3.00173, 1.06889, 0.92234
Dipole moment mu (Debye): 3.2318
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1370.3609
Zero-point vibrational energy (Hartree): 0.181585
Internal energy at 0 K (Hartree): -424.242423
Internal energy at 298.15 K (Hartree): -424.232866
Enthalpy at 298.15 K (Hartree): -424.231922
Free energy at 298.15 K (Hartree): -424.277446
Heat capacity at 298.15 K (cal/mol K): 35.355
Atomization energy at 0 K (kcal/mol): -1997.100730765
Atomization energy at 298.15 K (kcal/mol): -2009.767627439
Atomization enthalpy at 298.15 K (kcal/mol): -2021.622527467
Atomization free energy at 298.15 K (kcal/mol): -1856.196094851