Molecule SMILES: CC1NC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.2498, 1.2668, 1.07325
Dipole moment mu (Debye): 5.6319
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1141.8676
Zero-point vibrational energy (Hartree): 0.136584
Internal energy at 0 K (Hartree): -417.996827
Internal energy at 298.15 K (Hartree): -417.988761
Enthalpy at 298.15 K (Hartree): -417.987816
Free energy at 298.15 K (Hartree): -418.029583
Heat capacity at 298.15 K (cal/mol K): 30.395
Atomization energy at 0 K (kcal/mol): -1682.79716039
Atomization energy at 298.15 K (kcal/mol): -1692.844834498
Atomization enthalpy at 298.15 K (kcal/mol): -1702.327122997
Atomization free energy at 298.15 K (kcal/mol): -1566.851694951