Molecule SMILES: CNC1C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.13326, 1.26568, 1.01423
Dipole moment mu (Debye): 5.1957
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1252.9243
Zero-point vibrational energy (Hartree): 0.146621
Internal energy at 0 K (Hartree): -435.234762
Internal energy at 298.15 K (Hartree): -435.224699
Enthalpy at 298.15 K (Hartree): -435.223755
Free energy at 298.15 K (Hartree): -435.269794
Heat capacity at 298.15 K (cal/mol K): 36.141
Atomization energy at 0 K (kcal/mol): -1683.156723047
Atomization energy at 298.15 K (kcal/mol): -1692.839186917
Atomization enthalpy at 298.15 K (kcal/mol): -1702.91509893
Atomization free energy at 298.15 K (kcal/mol): -1561.645880287