Molecule SMILES: CC1=C(OC=N)N=CO1
Rotational constants A, B, C (GHz): 3.44447, 1.13738, 0.85963
Dipole moment mu (Debye): 2.5386
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1275.8782
Zero-point vibrational energy (Hartree): 0.112507
Internal energy at 0 K (Hartree): -453.975833
Internal energy at 298.15 K (Hartree): -453.967392
Enthalpy at 298.15 K (Hartree): -453.966447
Free energy at 298.15 K (Hartree): -454.010806
Heat capacity at 298.15 K (cal/mol K): 29.123
Atomization energy at 0 K (kcal/mol): -1533.2900035951
Atomization energy at 298.15 K (kcal/mol): -1541.3246288311
Atomization enthalpy at 298.15 K (kcal/mol): -1549.6209253201
Atomization free energy at 298.15 K (kcal/mol): -1431.8506637091