Molecule SMILES: CCC1OC(CO)C1=O
Rotational constants A, B, C (GHz): 2.10279, 1.21283, 0.87352
Dipole moment mu (Debye): 1.968
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1372.3775
Zero-point vibrational energy (Hartree): 0.156911
Internal energy at 0 K (Hartree): -460.159563
Internal energy at 298.15 K (Hartree): -460.149818
Enthalpy at 298.15 K (Hartree): -460.148874
Free energy at 298.15 K (Hartree): -460.195201
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1808.7721021761
Atomization energy at 298.15 K (kcal/mol): -1819.5432941611
Atomization enthalpy at 298.15 K (kcal/mol): -1830.212202179
Atomization free energy at 298.15 K (kcal/mol): -1681.3683223971