Molecule SMILES: CCCC(OC=O)C=O
Rotational constants A, B, C (GHz): 2.3274, 0.92444, 0.69393
Dipole moment mu (Debye): 5.3394
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1623.6813
Zero-point vibrational energy (Hartree): 0.155472
Internal energy at 0 K (Hartree): -460.196526
Internal energy at 298.15 K (Hartree): -460.186201
Enthalpy at 298.15 K (Hartree): -460.185257
Free energy at 298.15 K (Hartree): -460.233001
Heat capacity at 298.15 K (cal/mol K): 35.181
Atomization energy at 0 K (kcal/mol): -1831.9667173431
Atomization energy at 298.15 K (kcal/mol): -1842.373954108
Atomization enthalpy at 298.15 K (kcal/mol): -1853.042862126
Atomization free energy at 298.15 K (kcal/mol): -1705.088162597