Molecule SMILES: CC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.91914, 2.42132, 2.20833
Dipole moment mu (Debye): 2.709
Isotropic polarizability alpha (Bohr^3): 58.76
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 653.6273
Zero-point vibrational energy (Hartree): 0.113668
Internal energy at 0 K (Hartree): -324.548021
Internal energy at 298.15 K (Hartree): -324.541788
Enthalpy at 298.15 K (Hartree): -324.540844
Free energy at 298.15 K (Hartree): -324.577947
Heat capacity at 298.15 K (cal/mol K): 23.514
Atomization energy at 0 K (kcal/mol): -1357.81024929
Atomization energy at 298.15 K (kcal/mol): -1366.341861654
Atomization enthalpy at 298.15 K (kcal/mol): -1374.047044665
Atomization free energy at 298.15 K (kcal/mol): -1265.336757996