Molecule SMILES: N=C1CCN1C(=O)C#C
Rotational constants A, B, C (GHz): 2.62942, 1.49548, 0.96495
Dipole moment mu (Debye): 1.0012
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1151.7318
Zero-point vibrational energy (Hartree): 0.111813
Internal energy at 0 K (Hartree): -416.793307
Internal energy at 298.15 K (Hartree): -416.784818
Enthalpy at 298.15 K (Hartree): -416.783874
Free energy at 298.15 K (Hartree): -416.826954
Heat capacity at 298.15 K (cal/mol K): 30.526
Atomization energy at 0 K (kcal/mol): -1555.429148624
Atomization energy at 298.15 K (kcal/mol): -1563.434280937
Atomization enthalpy at 298.15 K (kcal/mol): -1571.731204935
Atomization free energy at 298.15 K (kcal/mol): -1453.413755476