Molecule SMILES: O=C1NC2C(C#C)C12
Rotational constants A, B, C (GHz): 3.4078, 1.9939, 1.60385
Dipole moment mu (Debye): 3.4757
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 801.3884
Zero-point vibrational energy (Hartree): 0.095131
Internal energy at 0 K (Hartree): -361.415296
Internal energy at 298.15 K (Hartree): -361.408523
Enthalpy at 298.15 K (Hartree): -361.407579
Free energy at 298.15 K (Hartree): -361.446263
Heat capacity at 298.15 K (cal/mol K): 25.781
Atomization energy at 0 K (kcal/mol): -1371.018686231
Atomization energy at 298.15 K (kcal/mol): -1378.3235185
Atomization enthalpy at 298.15 K (kcal/mol): -1385.435077997
Atomization free energy at 298.15 K (kcal/mol): -1283.442275173