Molecule SMILES: CN(C)C(=O)OCC#N
Rotational constants A, B, C (GHz): 3.88541, 0.84887, 0.7059
Dipole moment mu (Debye): 3.8587
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1541.2445
Zero-point vibrational energy (Hartree): 0.133976
Internal energy at 0 K (Hartree): -455.188708
Internal energy at 298.15 K (Hartree): -455.178342
Enthalpy at 298.15 K (Hartree): -455.177398
Free energy at 298.15 K (Hartree): -455.22647
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1666.5283620561
Atomization energy at 298.15 K (kcal/mol): -1675.132137955
Atomization enthalpy at 298.15 K (kcal/mol): -1684.615053963
Atomization free energy at 298.15 K (kcal/mol): -1553.468182999