Molecule SMILES: OCC1(C#C)C2CN1C2
Rotational constants A, B, C (GHz): 2.49235, 1.65128, 1.16599
Dipole moment mu (Debye): 1.3993
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2539
Electronic spatial extent r2 (Bohr^2): 1075.7227
Zero-point vibrational energy (Hartree): 0.147198
Internal energy at 0 K (Hartree): -401.814892
Internal energy at 298.15 K (Hartree): -401.806615
Enthalpy at 298.15 K (Hartree): -401.805671
Free energy at 298.15 K (Hartree): -401.847693
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1717.2354818191
Atomization energy at 298.15 K (kcal/mol): -1728.0399317811
Atomization enthalpy at 298.15 K (kcal/mol): -1738.115843794
Atomization free energy at 298.15 K (kcal/mol): -1594.940880318