Molecule SMILES: CC1C(C(O)C#C)N1C
Rotational constants A, B, C (GHz): 2.37537, 1.25068, 0.94752
Dipole moment mu (Debye): 1.3323
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1299.2484
Zero-point vibrational energy (Hartree): 0.167404
Internal energy at 0 K (Hartree): -403.070267
Internal energy at 298.15 K (Hartree): -403.059712
Enthalpy at 298.15 K (Hartree): -403.058768
Free energy at 298.15 K (Hartree): -403.105989
Heat capacity at 298.15 K (cal/mol K): 38.192
Atomization energy at 0 K (kcal/mol): -1877.1429727801
Atomization energy at 298.15 K (kcal/mol): -1888.295062728
Atomization enthalpy at 298.15 K (kcal/mol): -1899.556966751
Atomization free energy at 298.15 K (kcal/mol): -1743.3103632961