Molecule SMILES: NC12C(O)C1OC2C#N
Rotational constants A, B, C (GHz): 2.25876, 1.55987, 1.3766
Dipole moment mu (Debye): 5.6669
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1002.3388
Zero-point vibrational energy (Hartree): 0.111586
Internal energy at 0 K (Hartree): -453.887048
Internal energy at 298.15 K (Hartree): -453.878589
Enthalpy at 298.15 K (Hartree): -453.877645
Free energy at 298.15 K (Hartree): -453.919946
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1477.57661703
Atomization energy at 298.15 K (kcal/mol): -1485.599947104
Atomization enthalpy at 298.15 K (kcal/mol): -1493.896871102
Atomization free energy at 298.15 K (kcal/mol): -1374.835195969