Molecule SMILES: N=C1OC=CN1CC#N
Rotational constants A, B, C (GHz): 3.24739, 1.23871, 0.97029
Dipole moment mu (Debye): 3.502
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1148.7748
Zero-point vibrational energy (Hartree): 0.101694
Internal energy at 0 K (Hartree): -432.890739
Internal energy at 298.15 K (Hartree): -432.882837
Enthalpy at 298.15 K (Hartree): -432.881893
Free energy at 298.15 K (Hartree): -432.924632
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1467.964434168
Atomization energy at 298.15 K (kcal/mol): -1475.448734011
Atomization enthalpy at 298.15 K (kcal/mol): -1483.152662004
Atomization free energy at 298.15 K (kcal/mol): -1372.480782201