Molecule SMILES: CC1NC1(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.70299, 1.07861, 0.91974
Dipole moment mu (Debye): 1.0828
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1378.6609
Zero-point vibrational energy (Hartree): 0.179527
Internal energy at 0 K (Hartree): -420.352534
Internal energy at 298.15 K (Hartree): -420.341842
Enthalpy at 298.15 K (Hartree): -420.340898
Free energy at 298.15 K (Hartree): -420.388324
Heat capacity at 298.15 K (cal/mol K): 38.847
Atomization energy at 0 K (kcal/mol): -1905.321264425
Atomization energy at 298.15 K (kcal/mol): -1917.2753108751
Atomization enthalpy at 298.15 K (kcal/mol): -1929.130210903
Atomization free energy at 298.15 K (kcal/mol): -1764.5377377481