Molecule SMILES: CC(O)(C#C)C1(C)CN1
Rotational constants A, B, C (GHz): 2.11265, 1.6077, 1.22082
Dipole moment mu (Debye): 1.3693
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1125.9133
Zero-point vibrational energy (Hartree): 0.167649
Internal energy at 0 K (Hartree): -403.088008
Internal energy at 298.15 K (Hartree): -403.077912
Enthalpy at 298.15 K (Hartree): -403.076968
Free energy at 298.15 K (Hartree): -403.122125
Heat capacity at 298.15 K (cal/mol K): 38.688
Atomization energy at 0 K (kcal/mol): -1888.2756099491
Atomization energy at 298.15 K (kcal/mol): -1899.7157265281
Atomization enthalpy at 298.15 K (kcal/mol): -1910.977630551
Atomization free energy at 298.15 K (kcal/mol): -1753.43584852