Molecule SMILES: CC(O)(C#C)C1CN1
Rotational constants A, B, C (GHz): 3.12486, 1.67524, 1.42423
Dipole moment mu (Debye): 2.4789
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 946.628
Zero-point vibrational energy (Hartree): 0.139683
Internal energy at 0 K (Hartree): -363.795883
Internal energy at 298.15 K (Hartree): -363.786974
Enthalpy at 298.15 K (Hartree): -363.78603
Free energy at 298.15 K (Hartree): -363.828892
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1609.1552141861
Atomization energy at 298.15 K (kcal/mol): -1618.673898207
Atomization enthalpy at 298.15 K (kcal/mol): -1628.157441724
Atomization free energy at 298.15 K (kcal/mol): -1496.118252962