Molecule SMILES: O=C1CC(N1)C#CC#C
Rotational constants A, B, C (GHz): 6.08721, 0.642, 0.63335
Dipole moment mu (Debye): 3.1769
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1696.4194
Zero-point vibrational energy (Hartree): 0.099448
Internal energy at 0 K (Hartree): -399.512491
Internal energy at 298.15 K (Hartree): -399.503912
Enthalpy at 298.15 K (Hartree): -399.502968
Free energy at 298.15 K (Hartree): -399.546637
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1528.161372538
Atomization energy at 298.15 K (kcal/mol): -1535.222103806
Atomization enthalpy at 298.15 K (kcal/mol): -1542.926031799
Atomization free energy at 298.15 K (kcal/mol): -1433.452694186