Molecule SMILES: CC(=NO)C1(C)CN1
Rotational constants A, B, C (GHz): 3.37028, 1.48808, 1.2536
Dipole moment mu (Debye): 1.2266
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1030.5544
Zero-point vibrational energy (Hartree): 0.151866
Internal energy at 0 K (Hartree): -381.059702
Internal energy at 298.15 K (Hartree): -381.050648
Enthalpy at 298.15 K (Hartree): -381.049703
Free energy at 298.15 K (Hartree): -381.093421
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1625.757219799
Atomization energy at 298.15 K (kcal/mol): -1636.07284025
Atomization enthalpy at 298.15 K (kcal/mol): -1646.148752263
Atomization free energy at 298.15 K (kcal/mol): -1506.17220216