Molecule SMILES: C(C=O)C(=N)OCC#N
Rotational constants A, B, C (GHz): 6.20043, 0.62241, 0.5747
Dipole moment mu (Debye): 2.4404
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1780.1318
Zero-point vibrational energy (Hartree): 0.109829
Internal energy at 0 K (Hartree): -453.956018
Internal energy at 298.15 K (Hartree): -453.94653
Enthalpy at 298.15 K (Hartree): -453.945586
Free energy at 298.15 K (Hartree): -453.992482
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1520.85591276
Atomization energy at 298.15 K (kcal/mol): -1528.233536073
Atomization enthalpy at 298.15 K (kcal/mol): -1536.530460071
Atomization free energy at 298.15 K (kcal/mol): -1420.352188793