Molecule SMILES: CC#CC1(CO)CN1
Rotational constants A, B, C (GHz): 3.02164, 1.29129, 1.0166
Dipole moment mu (Debye): 2.4142
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1197.6614
Zero-point vibrational energy (Hartree): 0.140963
Internal energy at 0 K (Hartree): -363.806646
Internal energy at 298.15 K (Hartree): -363.797465
Enthalpy at 298.15 K (Hartree): -363.796521
Free energy at 298.15 K (Hartree): -363.841831
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1615.9090935531
Atomization energy at 298.15 K (kcal/mol): -1625.2570951261
Atomization enthalpy at 298.15 K (kcal/mol): -1634.740638643
Atomization free energy at 298.15 K (kcal/mol): -1504.2375919131