Molecule SMILES: CCC(O)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.02885, 0.89752, 0.72838
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1548.2501
Zero-point vibrational energy (Hartree): 0.144985
Internal energy at 0 K (Hartree): -476.256828
Internal energy at 298.15 K (Hartree): -476.246682
Enthalpy at 298.15 K (Hartree): -476.245738
Free energy at 298.15 K (Hartree): -476.292971
Heat capacity at 298.15 K (cal/mol K): 35.059
Atomization energy at 0 K (kcal/mol): -1721.2025937171
Atomization energy at 298.15 K (kcal/mol): -1730.83297434
Atomization enthalpy at 298.15 K (kcal/mol): -1740.908886353
Atomization free energy at 298.15 K (kcal/mol): -1600.49307995