Molecule SMILES: COC=NC(C)C1CC1
Rotational constants A, B, C (GHz): 2.78928, 0.85739, 0.72051
Dipole moment mu (Debye): 2.906
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1669.6778
Zero-point vibrational energy (Hartree): 0.191955
Internal energy at 0 K (Hartree): -404.331219
Internal energy at 298.15 K (Hartree): -404.320641
Enthalpy at 298.15 K (Hartree): -404.319697
Free energy at 298.15 K (Hartree): -404.368139
Heat capacity at 298.15 K (cal/mol K): 37.342
Atomization energy at 0 K (kcal/mol): -2040.550081434
Atomization energy at 298.15 K (kcal/mol): -2053.4648441631
Atomization enthalpy at 298.15 K (kcal/mol): -2065.912740196
Atomization free energy at 298.15 K (kcal/mol): -1894.09826596