Molecule SMILES: O=C1NC(C#C)C2NC12
Rotational constants A, B, C (GHz): 3.28547, 1.34893, 1.09607
Dipole moment mu (Debye): 3.9938
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1077.2499
Zero-point vibrational energy (Hartree): 0.113499
Internal energy at 0 K (Hartree): -416.777531
Internal energy at 298.15 K (Hartree): -416.769858
Enthalpy at 298.15 K (Hartree): -416.768913
Free energy at 298.15 K (Hartree): -416.809865
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1545.5295666401
Atomization energy at 298.15 K (kcal/mol): -1554.046746297
Atomization enthalpy at 298.15 K (kcal/mol): -1562.343042786
Atomization free energy at 298.15 K (kcal/mol): -1442.690254175