Molecule SMILES: N=C(NCC#N)C1CO1
Rotational constants A, B, C (GHz): 5.13999, 0.71464, 0.65847
Dipole moment mu (Debye): 3.0558
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1618.9209
Zero-point vibrational energy (Hartree): 0.123887
Internal energy at 0 K (Hartree): -434.051931
Internal energy at 298.15 K (Hartree): -434.042778
Enthalpy at 298.15 K (Hartree): -434.041834
Free energy at 298.15 K (Hartree): -434.087601
Heat capacity at 298.15 K (cal/mol K): 31.666
Atomization energy at 0 K (kcal/mol): -1568.771244982
Atomization energy at 298.15 K (kcal/mol): -1577.247636554
Atomization enthalpy at 298.15 K (kcal/mol): -1586.137556557
Atomization free energy at 298.15 K (kcal/mol): -1461.031714736