Molecule SMILES: NCC(OC=O)C#N
Rotational constants A, B, C (GHz): 2.31066, 1.63091, 1.00261
Dipole moment mu (Debye): 4.2764
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1097.4694
Zero-point vibrational energy (Hartree): 0.106023
Internal energy at 0 K (Hartree): -415.874788
Internal energy at 298.15 K (Hartree): -415.866124
Enthalpy at 298.15 K (Hartree): -415.86518
Free energy at 298.15 K (Hartree): -415.909479
Heat capacity at 298.15 K (cal/mol K): 28.995
Atomization energy at 0 K (kcal/mol): -1373.7314076381
Atomization energy at 298.15 K (kcal/mol): -1380.736918114
Atomization enthalpy at 298.15 K (kcal/mol): -1388.441473616
Atomization free energy at 298.15 K (kcal/mol): -1281.242228619