Molecule SMILES: C1NC1C#CC1CCO1
Rotational constants A, B, C (GHz): 4.92516, 0.65019, 0.64249
Dipole moment mu (Debye): 1.4873
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1794.0477
Zero-point vibrational energy (Hartree): 0.147864
Internal energy at 0 K (Hartree): -401.861697
Internal energy at 298.15 K (Hartree): -401.852796
Enthalpy at 298.15 K (Hartree): -401.851852
Free energy at 298.15 K (Hartree): -401.897615
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1746.606040564
Atomization energy at 298.15 K (kcal/mol): -1757.0189249101
Atomization enthalpy at 298.15 K (kcal/mol): -1767.094836923
Atomization free energy at 298.15 K (kcal/mol): -1626.267384616