Molecule SMILES: CC(O)C#CC1CN1C
Rotational constants A, B, C (GHz): 3.66454, 0.70858, 0.62915
Dipole moment mu (Debye): 1.1592
Isotropic polarizability alpha (Bohr^3): 87.31
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1812.4067
Zero-point vibrational energy (Hartree): 0.168399
Internal energy at 0 K (Hartree): -403.0849
Internal energy at 298.15 K (Hartree): -403.07443
Enthalpy at 298.15 K (Hartree): -403.073486
Free energy at 298.15 K (Hartree): -403.122006
Heat capacity at 298.15 K (cal/mol K): 37.202
Atomization energy at 0 K (kcal/mol): -1886.3253119771
Atomization energy at 298.15 K (kcal/mol): -1897.53074019
Atomization enthalpy at 298.15 K (kcal/mol): -1908.792644213
Atomization free energy at 298.15 K (kcal/mol): -1753.361174949