Molecule SMILES: NCC(O)(CCO)C#N
Rotational constants A, B, C (GHz): 2.43236, 1.15822, 0.9983
Dipole moment mu (Debye): 4.0111
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1275.6085
Zero-point vibrational energy (Hartree): 0.158467
Internal energy at 0 K (Hartree): -456.346024
Internal energy at 298.15 K (Hartree): -456.335852
Enthalpy at 298.15 K (Hartree): -456.334908
Free energy at 298.15 K (Hartree): -456.381144
Heat capacity at 298.15 K (cal/mol K): 37.106
Atomization energy at 0 K (kcal/mol): -1764.902947986
Atomization energy at 298.15 K (kcal/mol): -1775.405566119
Atomization enthalpy at 298.15 K (kcal/mol): -1786.074474137
Atomization free energy at 298.15 K (kcal/mol): -1636.813928379