Molecule SMILES: CC1NC(=O)OC1C#N
Rotational constants A, B, C (GHz): 2.99754, 1.33041, 1.03945
Dipole moment mu (Debye): 4.9417
Isotropic polarizability alpha (Bohr^3): 65.72
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1111.4152
Zero-point vibrational energy (Hartree): 0.113438
Internal energy at 0 K (Hartree): -454.005452
Internal energy at 298.15 K (Hartree): -453.997355
Enthalpy at 298.15 K (Hartree): -453.99641
Free energy at 298.15 K (Hartree): -454.03848
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1551.876192666
Atomization energy at 298.15 K (kcal/mol): -1560.1266809981
Atomization enthalpy at 298.15 K (kcal/mol): -1568.4229774871
Atomization free energy at 298.15 K (kcal/mol): -1449.216347775