Molecule SMILES: NC1(C#N)C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.13729, 1.14556, 1.10545
Dipole moment mu (Debye): 1.5067
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1088.2602
Zero-point vibrational energy (Hartree): 0.100954
Internal energy at 0 K (Hartree): -432.831591
Internal energy at 298.15 K (Hartree): -432.82376
Enthalpy at 298.15 K (Hartree): -432.822816
Free energy at 298.15 K (Hartree): -432.863902
Heat capacity at 298.15 K (cal/mol K): 29.377
Atomization energy at 0 K (kcal/mol): -1430.848531836
Atomization energy at 298.15 K (kcal/mol): -1438.377384818
Atomization enthalpy at 298.15 K (kcal/mol): -1446.081312811
Atomization free energy at 298.15 K (kcal/mol): -1334.372160631