Molecule SMILES: CC1OC=NC1(C)C
Rotational constants A, B, C (GHz): 2.55483, 2.25087, 1.65871
Dipole moment mu (Debye): 1.6604
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 890.3706
Zero-point vibrational energy (Hartree): 0.164994
Internal energy at 0 K (Hartree): -365.093193
Internal energy at 298.15 K (Hartree): -365.084859
Enthalpy at 298.15 K (Hartree): -365.083914
Free energy at 298.15 K (Hartree): -365.1257
Heat capacity at 298.15 K (cal/mol K): 31.565
Atomization energy at 0 K (kcal/mol): -1795.377295062
Atomization energy at 298.15 K (kcal/mol): -1807.033902246
Atomization enthalpy at 298.15 K (kcal/mol): -1817.702810264
Atomization free energy at 298.15 K (kcal/mol): -1668.654362548