Molecule SMILES: CC(NCC#N)C1CO1
Rotational constants A, B, C (GHz): 2.76808, 0.9083, 0.74105
Dipole moment mu (Debye): 4.606
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1520.289
Zero-point vibrational energy (Hartree): 0.158279
Internal energy at 0 K (Hartree): -419.182403
Internal energy at 298.15 K (Hartree): -419.172754
Enthalpy at 298.15 K (Hartree): -419.17181
Free energy at 298.15 K (Hartree): -419.217813
Heat capacity at 298.15 K (cal/mol K): 34.292
Atomization energy at 0 K (kcal/mol): -1798.90515066
Atomization energy at 298.15 K (kcal/mol): -1809.736583509
Atomization enthalpy at 298.15 K (kcal/mol): -1820.405491527
Atomization free energy at 298.15 K (kcal/mol): -1671.254132335