Molecule SMILES: C#CCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 4.05453, 1.03705, 0.92343
Dipole moment mu (Debye): 1.912
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1280.1958
Zero-point vibrational energy (Hartree): 0.146044
Internal energy at 0 K (Hartree): -401.860426
Internal energy at 298.15 K (Hartree): -401.851486
Enthalpy at 298.15 K (Hartree): -401.850542
Free energy at 298.15 K (Hartree): -401.894432
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1745.8084766251
Atomization energy at 298.15 K (kcal/mol): -1756.1968881201
Atomization enthalpy at 298.15 K (kcal/mol): -1766.272800133
Atomization free energy at 298.15 K (kcal/mol): -1624.2700234691