Molecule SMILES: NC(C#N)C1CC(O)C1
Rotational constants A, B, C (GHz): 2.60747, 1.1279, 0.98259
Dipole moment mu (Debye): 4.6451
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1269.9334
Zero-point vibrational energy (Hartree): 0.159382
Internal energy at 0 K (Hartree): -419.195475
Internal energy at 298.15 K (Hartree): -419.186128
Enthalpy at 298.15 K (Hartree): -419.185184
Free energy at 298.15 K (Hartree): -419.229809
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -1807.107948308
Atomization energy at 298.15 K (kcal/mol): -1818.128888875
Atomization enthalpy at 298.15 K (kcal/mol): -1828.797796893
Atomization free energy at 298.15 K (kcal/mol): -1678.781730299