Molecule SMILES: CC1COC=NC1C
Rotational constants A, B, C (GHz): 2.96931, 2.07841, 1.53373
Dipole moment mu (Debye): 2.041
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 902.0435
Zero-point vibrational energy (Hartree): 0.166709
Internal energy at 0 K (Hartree): -365.084522
Internal energy at 298.15 K (Hartree): -365.076594
Enthalpy at 298.15 K (Hartree): -365.07565
Free energy at 298.15 K (Hartree): -365.116463
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1789.936164523
Atomization energy at 298.15 K (kcal/mol): -1801.847540361
Atomization enthalpy at 298.15 K (kcal/mol): -1812.517075888
Atomization free energy at 298.15 K (kcal/mol): -1662.858061915