Molecule SMILES: OC1(CC1)C#CC1CN1
Rotational constants A, B, C (GHz): 4.36306, 0.69926, 0.6585
Dipole moment mu (Debye): 1.5337
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1727.6252
Zero-point vibrational energy (Hartree): 0.146648
Internal energy at 0 K (Hartree): -401.869502
Internal energy at 298.15 K (Hartree): -401.86026
Enthalpy at 298.15 K (Hartree): -401.859316
Free energy at 298.15 K (Hartree): -401.905171
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1751.5037483091
Atomization energy at 298.15 K (kcal/mol): -1761.7026520861
Atomization enthalpy at 298.15 K (kcal/mol): -1771.778564099
Atomization free energy at 298.15 K (kcal/mol): -1631.0088426201