Molecule SMILES: COCC(=NCC=O)N
Rotational constants A, B, C (GHz): 3.01717, 0.7023, 0.57636
Dipole moment mu (Debye): 5.6732
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1879.405
Zero-point vibrational energy (Hartree): 0.154983
Internal energy at 0 K (Hartree): -456.333551
Internal energy at 298.15 K (Hartree): -456.322514
Enthalpy at 298.15 K (Hartree): -456.321569
Free energy at 298.15 K (Hartree): -456.372409
Heat capacity at 298.15 K (cal/mol K): 36.888
Atomization energy at 0 K (kcal/mol): -1757.076028229
Atomization energy at 298.15 K (kcal/mol): -1767.035851077
Atomization enthalpy at 298.15 K (kcal/mol): -1777.704131586
Atomization free energy at 298.15 K (kcal/mol): -1631.332637264