Molecule SMILES: CCC(NC=O)C(N)=O
Rotational constants A, B, C (GHz): 1.74367, 1.5108, 0.90326
Dipole moment mu (Debye): 2.3686
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1314.726
Zero-point vibrational energy (Hartree): 0.158744
Internal energy at 0 K (Hartree): -456.414623
Internal energy at 298.15 K (Hartree): -456.404589
Enthalpy at 298.15 K (Hartree): -456.403645
Free energy at 298.15 K (Hartree): -456.450085
Heat capacity at 298.15 K (cal/mol K): 35.924
Atomization energy at 0 K (kcal/mol): -1807.9494378771
Atomization energy at 298.15 K (kcal/mol): -1818.538652252
Atomization enthalpy at 298.15 K (kcal/mol): -1829.20756027
Atomization free energy at 298.15 K (kcal/mol): -1680.075026348