Molecule SMILES: NC(C#N)C12CC(C1)O2
Rotational constants A, B, C (GHz): 2.95036, 1.32997, 1.10418
Dipole moment mu (Debye): 3.4495
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1113.0743
Zero-point vibrational energy (Hartree): 0.136127
Internal energy at 0 K (Hartree): -417.939276
Internal energy at 298.15 K (Hartree): -417.931003
Enthalpy at 298.15 K (Hartree): -417.930058
Free energy at 298.15 K (Hartree): -417.97254
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1646.683389931
Atomization energy at 298.15 K (kcal/mol): -1656.601169676
Atomization enthalpy at 298.15 K (kcal/mol): -1666.083458175
Atomization free energy at 298.15 K (kcal/mol): -1531.056699064