Molecule SMILES: CCCCOC(=O)CO
Rotational constants A, B, C (GHz): 6.94509, 0.50699, 0.47951
Dipole moment mu (Debye): 3.3148
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 2292.8155
Zero-point vibrational energy (Hartree): 0.180011
Internal energy at 0 K (Hartree): -461.402362
Internal energy at 298.15 K (Hartree): -461.391429
Enthalpy at 298.15 K (Hartree): -461.390484
Free energy at 298.15 K (Hartree): -461.440051
Heat capacity at 298.15 K (cal/mol K): 37.362
Atomization energy at 0 K (kcal/mol): -1960.7880399531
Atomization energy at 298.15 K (kcal/mol): -1972.590856734
Atomization enthalpy at 298.15 K (kcal/mol): -1984.4451292531
Atomization free energy at 298.15 K (kcal/mol): -1821.300319361