Molecule SMILES: CN1CC1C(CO)C#C
Rotational constants A, B, C (GHz): 2.35869, 1.15153, 0.84457
Dipole moment mu (Debye): 1.3556
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1390.9869
Zero-point vibrational energy (Hartree): 0.168488
Internal energy at 0 K (Hartree): -403.070889
Internal energy at 298.15 K (Hartree): -403.060801
Enthalpy at 298.15 K (Hartree): -403.059857
Free energy at 298.15 K (Hartree): -403.106134
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -1877.5332833781
Atomization energy at 298.15 K (kcal/mol): -1888.9784200291
Atomization enthalpy at 298.15 K (kcal/mol): -1900.240324052
Atomization free energy at 298.15 K (kcal/mol): -1743.401352101