Molecule SMILES: N=COCC1=NCCO1
Rotational constants A, B, C (GHz): 3.57971, 0.91737, 0.88992
Dipole moment mu (Debye): 3.4157
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1371.6299
Zero-point vibrational energy (Hartree): 0.136672
Internal energy at 0 K (Hartree): -455.1495
Internal energy at 298.15 K (Hartree): -455.140696
Enthalpy at 298.15 K (Hartree): -455.139752
Free energy at 298.15 K (Hartree): -455.185273
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1641.924989184
Atomization energy at 298.15 K (kcal/mol): -1651.508934141
Atomization enthalpy at 298.15 K (kcal/mol): -1660.991850149
Atomization free energy at 298.15 K (kcal/mol): -1527.616694726