Molecule SMILES: CCCC(OC)C=O
Rotational constants A, B, C (GHz): 2.60946, 1.20207, 0.87352
Dipole moment mu (Debye): 1.9947
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1359.1737
Zero-point vibrational energy (Hartree): 0.173567
Internal energy at 0 K (Hartree): -386.144191
Internal energy at 298.15 K (Hartree): -386.134062
Enthalpy at 298.15 K (Hartree): -386.133118
Free energy at 298.15 K (Hartree): -386.180096
Heat capacity at 298.15 K (cal/mol K): 34.496
Atomization energy at 0 K (kcal/mol): -1839.307317625
Atomization energy at 298.15 K (kcal/mol): -1850.726098898
Atomization enthalpy at 298.15 K (kcal/mol): -1861.98863043
Atomization free energy at 298.15 K (kcal/mol): -1708.083263054