Molecule SMILES: OC12C(OC1=N)C2C#N
Rotational constants A, B, C (GHz): 2.38102, 1.56443, 1.29812
Dipole moment mu (Debye): 3.6602
Isotropic polarizability alpha (Bohr^3): 64.8
HOMO energy (Hartree): -0.2809
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 989.3334
Zero-point vibrational energy (Hartree): 0.088069
Internal energy at 0 K (Hartree): -452.709931
Internal energy at 298.15 K (Hartree): -452.702088
Enthalpy at 298.15 K (Hartree): -452.701143
Free energy at 298.15 K (Hartree): -452.742452
Heat capacity at 298.15 K (cal/mol K): 28.726
Atomization energy at 0 K (kcal/mol): -1366.776725391
Atomization energy at 298.15 K (kcal/mol): -1373.409495521
Atomization enthalpy at 298.15 K (kcal/mol): -1380.5198
Atomization free energy at 298.15 K (kcal/mol): -1277.169695209