Molecule SMILES: O=C(C#C)C1NC1C#C
Rotational constants A, B, C (GHz): 2.92483, 1.11983, 0.99026
Dipole moment mu (Debye): 4.0859
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1210.3596
Zero-point vibrational energy (Hartree): 0.097729
Internal energy at 0 K (Hartree): -399.451009
Internal energy at 298.15 K (Hartree): -399.442127
Enthalpy at 298.15 K (Hartree): -399.441183
Free energy at 298.15 K (Hartree): -399.4854
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1489.5808642001
Atomization energy at 298.15 K (kcal/mol): -1496.451460241
Atomization enthalpy at 298.15 K (kcal/mol): -1504.155388234
Atomization free energy at 298.15 K (kcal/mol): -1395.0259255531