Molecule SMILES: C#CCC1OC1C1CN1
Rotational constants A, B, C (GHz): 3.92601, 0.91839, 0.8531
Dipole moment mu (Debye): 1.9869
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1387.0919
Zero-point vibrational energy (Hartree): 0.146523
Internal energy at 0 K (Hartree): -401.859937
Internal energy at 298.15 K (Hartree): -401.851033
Enthalpy at 298.15 K (Hartree): -401.850089
Free energy at 298.15 K (Hartree): -401.89434
Heat capacity at 298.15 K (cal/mol K): 32.767
Atomization energy at 0 K (kcal/mol): -1745.5016247241
Atomization energy at 298.15 K (kcal/mol): -1755.912626543
Atomization enthalpy at 298.15 K (kcal/mol): -1765.988538556
Atomization free energy at 298.15 K (kcal/mol): -1624.212292641