Molecule SMILES: O=C(C#C)N1CC1C#C
Rotational constants A, B, C (GHz): 3.03957, 1.18862, 1.02304
Dipole moment mu (Debye): 3.4711
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1165.7763
Zero-point vibrational energy (Hartree): 0.097723
Internal energy at 0 K (Hartree): -399.463822
Internal energy at 298.15 K (Hartree): -399.454993
Enthalpy at 298.15 K (Hartree): -399.454049
Free energy at 298.15 K (Hartree): -399.497809
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1497.621137017
Atomization energy at 298.15 K (kcal/mol): -1504.5249910351
Atomization enthalpy at 298.15 K (kcal/mol): -1512.228919028
Atomization free energy at 298.15 K (kcal/mol): -1402.812684734