Molecule SMILES: C1CC(=O)CCC1O
Rotational constants A, B, C (GHz): 4.12485, 1.45777, 1.17061
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1015.5699
Zero-point vibrational energy (Hartree): 0.15472
Internal energy at 0 K (Hartree): -384.978506
Internal energy at 298.15 K (Hartree): -384.970801
Enthalpy at 298.15 K (Hartree): -384.969857
Free energy at 298.15 K (Hartree): -385.010494
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1735.681108874
Atomization energy at 298.15 K (kcal/mol): -1746.8438664751
Atomization enthalpy at 298.15 K (kcal/mol): -1756.920405997
Atomization free energy at 298.15 K (kcal/mol): -1615.3700633221