Molecule SMILES: NC(C#N)C1(CO)CN1
Rotational constants A, B, C (GHz): 1.96883, 1.44062, 1.31276
Dipole moment mu (Debye): 4.5655
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1108.2929
Zero-point vibrational energy (Hartree): 0.147992
Internal energy at 0 K (Hartree): -435.231719
Internal energy at 298.15 K (Hartree): -435.22232
Enthalpy at 298.15 K (Hartree): -435.221376
Free energy at 298.15 K (Hartree): -435.265909
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1681.24721316
Atomization energy at 298.15 K (kcal/mol): -1691.3463430061
Atomization enthalpy at 298.15 K (kcal/mol): -1701.422255019
Atomization free energy at 298.15 K (kcal/mol): -1559.208007822