Molecule SMILES: COCC1NC1C(N)=O
Rotational constants A, B, C (GHz): 2.61557, 1.12444, 0.85266
Dipole moment mu (Debye): 4.6033
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1364.2912
Zero-point vibrational energy (Hartree): 0.159079
Internal energy at 0 K (Hartree): -456.333165
Internal energy at 298.15 K (Hartree): -456.323541
Enthalpy at 298.15 K (Hartree): -456.322597
Free energy at 298.15 K (Hartree): -456.368458
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1756.8338097551
Atomization energy at 298.15 K (kcal/mol): -1767.6803028201
Atomization enthalpy at 298.15 K (kcal/mol): -1778.349210838
Atomization free energy at 298.15 K (kcal/mol): -1628.853349205