Molecule SMILES: OC1C2C(=N)OC12C#N
Rotational constants A, B, C (GHz): 2.66782, 1.46574, 1.11904
Dipole moment mu (Debye): 1.8702
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1045.6073
Zero-point vibrational energy (Hartree): 0.08844
Internal energy at 0 K (Hartree): -452.710693
Internal energy at 298.15 K (Hartree): -452.703063
Enthalpy at 298.15 K (Hartree): -452.702119
Free energy at 298.15 K (Hartree): -452.742962
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1367.254887249
Atomization energy at 298.15 K (kcal/mol): -1374.021316796
Atomization enthalpy at 298.15 K (kcal/mol): -1381.132248784
Atomization free energy at 298.15 K (kcal/mol): -1277.489724799