Molecule SMILES: CC1CCCC(=O)O1
Rotational constants A, B, C (GHz): 3.04979, 1.89745, 1.24517
Dipole moment mu (Debye): 4.4328
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 983.7517
Zero-point vibrational energy (Hartree): 0.154701
Internal energy at 0 K (Hartree): -384.998445
Internal energy at 298.15 K (Hartree): -384.990725
Enthalpy at 298.15 K (Hartree): -384.989781
Free energy at 298.15 K (Hartree): -385.030669
Heat capacity at 298.15 K (cal/mol K): 28.989
Atomization energy at 0 K (kcal/mol): -1748.1930108251
Atomization energy at 298.15 K (kcal/mol): -1759.3463557911
Atomization enthalpy at 298.15 K (kcal/mol): -1769.422895313
Atomization free energy at 298.15 K (kcal/mol): -1628.0300573971