Molecule SMILES: NC1C2OC2C=C1C#N
Rotational constants A, B, C (GHz): 3.21969, 1.40491, 1.08228
Dipole moment mu (Debye): 3.2101
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1065.4361
Zero-point vibrational energy (Hartree): 0.114172
Internal energy at 0 K (Hartree): -416.799128
Internal energy at 298.15 K (Hartree): -416.791531
Enthalpy at 298.15 K (Hartree): -416.790586
Free energy at 298.15 K (Hartree): -416.8313
Heat capacity at 298.15 K (cal/mol K): 28.752
Atomization energy at 0 K (kcal/mol): -1559.081878513
Atomization energy at 298.15 K (kcal/mol): -1567.646748854
Atomization enthalpy at 298.15 K (kcal/mol): -1575.943045343
Atomization free energy at 298.15 K (kcal/mol): -1456.14090959