Molecule SMILES: CN1CC(OC=N)C1=O
Rotational constants A, B, C (GHz): 3.73702, 0.97869, 0.83768
Dipole moment mu (Debye): 3.8596
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1374.9561
Zero-point vibrational energy (Hartree): 0.135159
Internal energy at 0 K (Hartree): -455.15435
Internal energy at 298.15 K (Hartree): -455.145016
Enthalpy at 298.15 K (Hartree): -455.144071
Free energy at 298.15 K (Hartree): -455.189562
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1644.9684078341
Atomization energy at 298.15 K (kcal/mol): -1654.219773021
Atomization enthalpy at 298.15 K (kcal/mol): -1663.70206152
Atomization free energy at 298.15 K (kcal/mol): -1530.308080827