Molecule SMILES: NC1C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 3.53204, 1.54697, 1.4698
Dipole moment mu (Debye): 4.7891
Isotropic polarizability alpha (Bohr^3): 58.99
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 889.9203
Zero-point vibrational energy (Hartree): 0.106767
Internal energy at 0 K (Hartree): -415.835481
Internal energy at 298.15 K (Hartree): -415.827581
Enthalpy at 298.15 K (Hartree): -415.826636
Free energy at 298.15 K (Hartree): -415.867443
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1349.0659113751
Atomization energy at 298.15 K (kcal/mol): -1356.550838727
Atomization enthalpy at 298.15 K (kcal/mol): -1364.25476672
Atomization free energy at 298.15 K (kcal/mol): -1254.864260295