Molecule SMILES: CN(CC#N)CC1CO1
Rotational constants A, B, C (GHz): 5.47611, 0.71049, 0.66749
Dipole moment mu (Debye): 4.5956
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1645.744
Zero-point vibrational energy (Hartree): 0.1578
Internal energy at 0 K (Hartree): -419.173945
Internal energy at 298.15 K (Hartree): -419.164307
Enthalpy at 298.15 K (Hartree): -419.163363
Free energy at 298.15 K (Hartree): -419.209351
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1793.597679538
Atomization energy at 298.15 K (kcal/mol): -1804.436014986
Atomization enthalpy at 298.15 K (kcal/mol): -1815.104923004
Atomization free energy at 298.15 K (kcal/mol): -1665.944151177