Molecule SMILES: OC1CC2(CN2)C1C#C
Rotational constants A, B, C (GHz): 2.44685, 1.47967, 1.06876
Dipole moment mu (Debye): 1.3921
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1146.6503
Zero-point vibrational energy (Hartree): 0.146565
Internal energy at 0 K (Hartree): -401.869445
Internal energy at 298.15 K (Hartree): -401.860777
Enthalpy at 298.15 K (Hartree): -401.859833
Free energy at 298.15 K (Hartree): -401.902644
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1751.467980296
Atomization energy at 298.15 K (kcal/mol): -1762.027074239
Atomization enthalpy at 298.15 K (kcal/mol): -1772.102986252
Atomization free energy at 298.15 K (kcal/mol): -1629.4231273771