Molecule SMILES: NC(C(O)C#N)C1CO1
Rotational constants A, B, C (GHz): 1.98113, 1.57918, 1.18202
Dipole moment mu (Debye): 4.1388
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1102.172
Zero-point vibrational energy (Hartree): 0.135923
Internal energy at 0 K (Hartree): -455.114243
Internal energy at 298.15 K (Hartree): -455.10526
Enthalpy at 298.15 K (Hartree): -455.104316
Free energy at 298.15 K (Hartree): -455.148157
Heat capacity at 298.15 K (cal/mol K): 32.967
Atomization energy at 0 K (kcal/mol): -1619.800904371
Atomization energy at 298.15 K (kcal/mol): -1629.272525217
Atomization enthalpy at 298.15 K (kcal/mol): -1638.755441225
Atomization free energy at 298.15 K (kcal/mol): -1504.326070682