Molecule SMILES: COC(=O)NC(C)C#N
Rotational constants A, B, C (GHz): 3.31996, 0.83855, 0.77137
Dipole moment mu (Debye): 3.7604
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 1522.1352
Zero-point vibrational energy (Hartree): 0.134383
Internal energy at 0 K (Hartree): -455.199843
Internal energy at 298.15 K (Hartree): -455.189661
Enthalpy at 298.15 K (Hartree): -455.188717
Free energy at 298.15 K (Hartree): -455.236505
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -1673.515674771
Atomization energy at 298.15 K (kcal/mol): -1682.234912326
Atomization enthalpy at 298.15 K (kcal/mol): -1691.717828334
Atomization free energy at 298.15 K (kcal/mol): -1559.765235814