Molecule SMILES: CC1(O)CCC(=O)C1O
Rotational constants A, B, C (GHz): 2.32115, 1.57433, 1.19737
Dipole moment mu (Debye): 1.4758
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1089.0138
Zero-point vibrational energy (Hartree): 0.157456
Internal energy at 0 K (Hartree): -460.197619
Internal energy at 298.15 K (Hartree): -460.18848
Enthalpy at 298.15 K (Hartree): -460.187536
Free energy at 298.15 K (Hartree): -460.230974
Heat capacity at 298.15 K (cal/mol K): 35.14
Atomization energy at 0 K (kcal/mol): -1832.6525846801
Atomization energy at 298.15 K (kcal/mol): -1843.8040471191
Atomization enthalpy at 298.15 K (kcal/mol): -1854.472955137
Atomization free energy at 298.15 K (kcal/mol): -1703.816201854