Molecule SMILES: N=COCC(=O)CC#N
Rotational constants A, B, C (GHz): 5.33716, 0.70864, 0.64512
Dipole moment mu (Debye): 4.8695
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1629.6009
Zero-point vibrational energy (Hartree): 0.109935
Internal energy at 0 K (Hartree): -453.957139
Internal energy at 298.15 K (Hartree): -453.947672
Enthalpy at 298.15 K (Hartree): -453.946728
Free energy at 298.15 K (Hartree): -453.99328
Heat capacity at 298.15 K (cal/mol K): 31.685
Atomization energy at 0 K (kcal/mol): -1521.559350349
Atomization energy at 298.15 K (kcal/mol): -1528.9501513511
Atomization enthalpy at 298.15 K (kcal/mol): -1537.247075349
Atomization free energy at 298.15 K (kcal/mol): -1420.852940975