Molecule SMILES: CCC(=NO)C1(C)CN1
Rotational constants A, B, C (GHz): 1.81251, 1.55282, 1.09763
Dipole moment mu (Debye): 1.5032
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1236.4579
Zero-point vibrational energy (Hartree): 0.180886
Internal energy at 0 K (Hartree): -420.343204
Internal energy at 298.15 K (Hartree): -420.33305
Enthalpy at 298.15 K (Hartree): -420.332106
Free energy at 298.15 K (Hartree): -420.378477
Heat capacity at 298.15 K (cal/mol K): 37.681
Atomization energy at 0 K (kcal/mol): -1899.4666054551
Atomization energy at 298.15 K (kcal/mol): -1911.758251747
Atomization enthalpy at 298.15 K (kcal/mol): -1923.613151775
Atomization free energy at 298.15 K (kcal/mol): -1758.358656625