Molecule SMILES: OCCCC(=O)OC=N
Rotational constants A, B, C (GHz): 7.10829, 0.53774, 0.50458
Dipole moment mu (Debye): 1.5626
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 2085.8842
Zero-point vibrational energy (Hartree): 0.145026
Internal energy at 0 K (Hartree): -476.250425
Internal energy at 298.15 K (Hartree): -476.240064
Enthalpy at 298.15 K (Hartree): -476.23912
Free energy at 298.15 K (Hartree): -476.28759
Heat capacity at 298.15 K (cal/mol K): 34.685
Atomization energy at 0 K (kcal/mol): -1717.1846535901
Atomization energy at 298.15 K (kcal/mol): -1726.6801197781
Atomization enthalpy at 298.15 K (kcal/mol): -1736.7560317911
Atomization free energy at 298.15 K (kcal/mol): -1597.1164540211