Molecule SMILES: NC(C#N)C(N)C1CO1
Rotational constants A, B, C (GHz): 3.58281, 0.98235, 0.90961
Dipole moment mu (Debye): 5.7045
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1304.1063
Zero-point vibrational energy (Hartree): 0.147893
Internal energy at 0 K (Hartree): -435.232909
Internal energy at 298.15 K (Hartree): -435.223392
Enthalpy at 298.15 K (Hartree): -435.222448
Free energy at 298.15 K (Hartree): -435.267609
Heat capacity at 298.15 K (cal/mol K): 34.513
Atomization energy at 0 K (kcal/mol): -1681.99394887
Atomization energy at 298.15 K (kcal/mol): -1692.019032654
Atomization enthalpy at 298.15 K (kcal/mol): -1702.094944667
Atomization free energy at 298.15 K (kcal/mol): -1560.274773122