Molecule SMILES: CC(C)N1CC(=NO)C1
Rotational constants A, B, C (GHz): 4.2611, 0.82433, 0.71316
Dipole moment mu (Debye): 0.9181
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1600.3687
Zero-point vibrational energy (Hartree): 0.180207
Internal energy at 0 K (Hartree): -420.341966
Internal energy at 298.15 K (Hartree): -420.332062
Enthalpy at 298.15 K (Hartree): -420.331117
Free energy at 298.15 K (Hartree): -420.376713
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -1898.6897493131
Atomization energy at 298.15 K (kcal/mol): -1911.1382728551
Atomization enthalpy at 298.15 K (kcal/mol): -1922.992545374
Atomization free energy at 298.15 K (kcal/mol): -1757.2517307491