Molecule SMILES: O=C1C=C(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.62588, 1.25487, 0.98515
Dipole moment mu (Debye): 3.97
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1131.2714
Zero-point vibrational energy (Hartree): 0.100994
Internal energy at 0 K (Hartree): -399.513084
Internal energy at 298.15 K (Hartree): -399.505697
Enthalpy at 298.15 K (Hartree): -399.504753
Free energy at 298.15 K (Hartree): -399.545016
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1528.5334853751
Atomization energy at 298.15 K (kcal/mol): -1536.3422073711
Atomization enthalpy at 298.15 K (kcal/mol): -1544.046135364
Atomization free energy at 298.15 K (kcal/mol): -1432.435502097