Molecule SMILES: NC1COC(=N)C1C#N
Rotational constants A, B, C (GHz): 2.26208, 1.70858, 1.12064
Dipole moment mu (Debye): 4.5185
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1066.3575
Zero-point vibrational energy (Hartree): 0.126231
Internal energy at 0 K (Hartree): -434.088691
Internal energy at 298.15 K (Hartree): -434.080477
Enthalpy at 298.15 K (Hartree): -434.079533
Free energy at 298.15 K (Hartree): -434.121764
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1591.838475822
Atomization energy at 298.15 K (kcal/mol): -1600.904098345
Atomization enthalpy at 298.15 K (kcal/mol): -1609.794018348
Atomization free energy at 298.15 K (kcal/mol): -1482.469304703