Molecule SMILES: CC#CC1OC2CNC12
Rotational constants A, B, C (GHz): 3.62183, 0.98197, 0.89235
Dipole moment mu (Debye): 2.1657
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1377.0029
Zero-point vibrational energy (Hartree): 0.147044
Internal energy at 0 K (Hartree): -401.866797
Internal energy at 298.15 K (Hartree): -401.857933
Enthalpy at 298.15 K (Hartree): -401.856989
Free energy at 298.15 K (Hartree): -401.902441
Heat capacity at 298.15 K (cal/mol K): 31.655
Atomization energy at 0 K (kcal/mol): -1749.8063364641
Atomization energy at 298.15 K (kcal/mol): -1760.242438643
Atomization enthalpy at 298.15 K (kcal/mol): -1770.318350656
Atomization free energy at 298.15 K (kcal/mol): -1629.29574305