Molecule SMILES: CC(=NO)C1CN1
Rotational constants A, B, C (GHz): 4.99843, 1.86787, 1.51199
Dipole moment mu (Debye): 1.6908
Isotropic polarizability alpha (Bohr^3): 60.85
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 816.0754
Zero-point vibrational energy (Hartree): 0.124288
Internal energy at 0 K (Hartree): -341.769746
Internal energy at 298.15 K (Hartree): -341.76207
Enthalpy at 298.15 K (Hartree): -341.761126
Free energy at 298.15 K (Hartree): -341.802021
Heat capacity at 298.15 K (cal/mol K): 27.007
Atomization energy at 0 K (kcal/mol): -1347.997891057
Atomization energy at 298.15 K (kcal/mol): -1356.511933169
Atomization enthalpy at 298.15 K (kcal/mol): -1364.810112185
Atomization free energy at 298.15 K (kcal/mol): -1250.004830599