Molecule SMILES: NC(=O)C1CCOC=N1
Rotational constants A, B, C (GHz): 3.52131, 1.20531, 0.93597
Dipole moment mu (Debye): 2.2665
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1199.234
Zero-point vibrational energy (Hartree): 0.138021
Internal energy at 0 K (Hartree): -455.197117
Internal energy at 298.15 K (Hartree): -455.188914
Enthalpy at 298.15 K (Hartree): -455.18797
Free energy at 298.15 K (Hartree): -455.230549
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1671.805085237
Atomization energy at 298.15 K (kcal/mol): -1681.766163103
Atomization enthalpy at 298.15 K (kcal/mol): -1691.249079111
Atomization free energy at 298.15 K (kcal/mol): -1556.02779221