Molecule SMILES: CC#CC(O)C1CN1C
Rotational constants A, B, C (GHz): 3.49236, 0.80692, 0.69673
Dipole moment mu (Debye): 2.0653
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1670.0423
Zero-point vibrational energy (Hartree): 0.167831
Internal energy at 0 K (Hartree): -403.082269
Internal energy at 298.15 K (Hartree): -403.071419
Enthalpy at 298.15 K (Hartree): -403.070475
Free energy at 298.15 K (Hartree): -403.120731
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -1884.6743357981
Atomization energy at 298.15 K (kcal/mol): -1895.641310591
Atomization enthalpy at 298.15 K (kcal/mol): -1906.903214614
Atomization free energy at 298.15 K (kcal/mol): -1752.561100974