Molecule SMILES: O=CN1CC1(C#C)C#N
Rotational constants A, B, C (GHz): 2.52101, 1.32296, 0.99977
Dipole moment mu (Debye): 2.7223
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1141.4682
Zero-point vibrational energy (Hartree): 0.086593
Internal energy at 0 K (Hartree): -415.562637
Internal energy at 298.15 K (Hartree): -415.554041
Enthalpy at 298.15 K (Hartree): -415.553096
Free energy at 298.15 K (Hartree): -415.596258
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1411.024267508
Atomization energy at 298.15 K (kcal/mol): -1417.18515087
Atomization enthalpy at 298.15 K (kcal/mol): -1424.295455349
Atomization free energy at 298.15 K (kcal/mol): -1322.363520898