Molecule SMILES: NC(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 3.03229, 1.65215, 1.40327
Dipole moment mu (Debye): 3.8609
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 939.9197
Zero-point vibrational energy (Hartree): 0.130109
Internal energy at 0 K (Hartree): -379.906246
Internal energy at 298.15 K (Hartree): -379.897806
Enthalpy at 298.15 K (Hartree): -379.896862
Free energy at 298.15 K (Hartree): -379.939165
Heat capacity at 298.15 K (cal/mol K): 31.008
Atomization energy at 0 K (kcal/mol): -1529.804818609
Atomization energy at 298.15 K (kcal/mol): -1538.728624098
Atomization enthalpy at 298.15 K (kcal/mol): -1547.61917161
Atomization free energy at 298.15 K (kcal/mol): -1423.088755542