Molecule SMILES: NC1C2C(=O)OC12C#N
Rotational constants A, B, C (GHz): 2.66767, 1.46038, 1.10706
Dipole moment mu (Debye): 3.3543
Isotropic polarizability alpha (Bohr^3): 65.66
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1049.8547
Zero-point vibrational energy (Hartree): 0.089028
Internal energy at 0 K (Hartree): -452.735356
Internal energy at 298.15 K (Hartree): -452.727596
Enthalpy at 298.15 K (Hartree): -452.726652
Free energy at 298.15 K (Hartree): -452.767858
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1382.7311417161
Atomization energy at 298.15 K (kcal/mol): -1389.415995093
Atomization enthalpy at 298.15 K (kcal/mol): -1396.526927081
Atomization free energy at 298.15 K (kcal/mol): -1293.112188863