Molecule SMILES: NCC(O)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.3147, 1.32542, 1.03928
Dipole moment mu (Debye): 2.8815
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1222.5082
Zero-point vibrational energy (Hartree): 0.158607
Internal energy at 0 K (Hartree): -419.195146
Internal energy at 298.15 K (Hartree): -419.1854
Enthalpy at 298.15 K (Hartree): -419.184456
Free energy at 298.15 K (Hartree): -419.229588
Heat capacity at 298.15 K (cal/mol K): 36.135
Atomization energy at 0 K (kcal/mol): -1806.901497847
Atomization energy at 298.15 K (kcal/mol): -1817.672062323
Atomization enthalpy at 298.15 K (kcal/mol): -1828.340970341
Atomization free energy at 298.15 K (kcal/mol): -1678.64305081