Molecule SMILES: COC(CC#N)C(N)=O
Rotational constants A, B, C (GHz): 2.45299, 1.20559, 0.9115
Dipole moment mu (Debye): 1.7701
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1276.1083
Zero-point vibrational energy (Hartree): 0.134237
Internal energy at 0 K (Hartree): -455.179619
Internal energy at 298.15 K (Hartree): -455.169673
Enthalpy at 298.15 K (Hartree): -455.168729
Free energy at 298.15 K (Hartree): -455.215199
Heat capacity at 298.15 K (cal/mol K): 34.716
Atomization energy at 0 K (kcal/mol): -1660.8249327551
Atomization energy at 298.15 K (kcal/mol): -1669.6922624341
Atomization enthalpy at 298.15 K (kcal/mol): -1679.175178442
Atomization free energy at 298.15 K (kcal/mol): -1546.3955290601