Molecule SMILES: O=C1NC(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.16692, 1.59425, 1.04151
Dipole moment mu (Debye): 3.387
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1112.8704
Zero-point vibrational energy (Hartree): 0.098326
Internal energy at 0 K (Hartree): -399.492133
Internal energy at 298.15 K (Hartree): -399.483411
Enthalpy at 298.15 K (Hartree): -399.482467
Free energy at 298.15 K (Hartree): -399.52596
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1515.386544316
Atomization energy at 298.15 K (kcal/mol): -1522.357541797
Atomization enthalpy at 298.15 K (kcal/mol): -1530.06146979
Atomization free energy at 298.15 K (kcal/mol): -1420.477690593