Molecule SMILES: CC(=NO)C#CC1CN1
Rotational constants A, B, C (GHz): 4.87099, 0.61518, 0.57048
Dipole moment mu (Debye): 1.2094
Isotropic polarizability alpha (Bohr^3): 89.58
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1907.8262
Zero-point vibrational energy (Hartree): 0.134089
Internal energy at 0 K (Hartree): -417.912268
Internal energy at 298.15 K (Hartree): -417.90242
Enthalpy at 298.15 K (Hartree): -417.901476
Free energy at 298.15 K (Hartree): -417.949081
Heat capacity at 298.15 K (cal/mol K): 34.101
Atomization energy at 0 K (kcal/mol): -1629.735626859
Atomization energy at 298.15 K (kcal/mol): -1638.665079929
Atomization enthalpy at 298.15 K (kcal/mol): -1648.147995937
Atomization free energy at 298.15 K (kcal/mol): -1516.335965433