Molecule SMILES: CN1CC1CC(O)C#C
Rotational constants A, B, C (GHz): 3.12532, 0.85798, 0.787
Dipole moment mu (Debye): 2.3735
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1523.5862
Zero-point vibrational energy (Hartree): 0.168115
Internal energy at 0 K (Hartree): -403.070482
Internal energy at 298.15 K (Hartree): -403.060353
Enthalpy at 298.15 K (Hartree): -403.059408
Free energy at 298.15 K (Hartree): -403.10598
Heat capacity at 298.15 K (cal/mol K): 37.184
Atomization energy at 0 K (kcal/mol): -1877.2778872151
Atomization energy at 298.15 K (kcal/mol): -1888.6972959971
Atomization enthalpy at 298.15 K (kcal/mol): -1899.958572511
Atomization free energy at 298.15 K (kcal/mol): -1743.304715715