Molecule SMILES: NCC(OC(N)=O)C#N
Rotational constants A, B, C (GHz): 1.9062, 1.31077, 0.90337
Dipole moment mu (Debye): 5.051
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1298.3003
Zero-point vibrational energy (Hartree): 0.12381
Internal energy at 0 K (Hartree): -471.247237
Internal energy at 298.15 K (Hartree): -471.23742
Enthalpy at 298.15 K (Hartree): -471.236476
Free energy at 298.15 K (Hartree): -471.283274
Heat capacity at 298.15 K (cal/mol K): 34.152
Atomization energy at 0 K (kcal/mol): -1554.651664973
Atomization energy at 298.15 K (kcal/mol): -1562.71076306
Atomization enthalpy at 298.15 K (kcal/mol): -1571.600683063
Atomization free energy at 298.15 K (kcal/mol): -1446.886406858