Molecule SMILES: O=C1NCC1C#CC#N
Rotational constants A, B, C (GHz): 4.21472, 0.75855, 0.67987
Dipole moment mu (Debye): 6.5434
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1542.8068
Zero-point vibrational energy (Hartree): 0.089585
Internal energy at 0 K (Hartree): -415.611676
Internal energy at 298.15 K (Hartree): -415.60346
Enthalpy at 298.15 K (Hartree): -415.602516
Free energy at 298.15 K (Hartree): -415.645606
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1441.796681359
Atomization energy at 298.15 K (kcal/mol): -1448.1960181411
Atomization enthalpy at 298.15 K (kcal/mol): -1455.306950129
Atomization free energy at 298.15 K (kcal/mol): -1353.32983503