Molecule SMILES: CC(O)C1(C)NC1C#C
Rotational constants A, B, C (GHz): 2.21254, 1.2703, 1.06579
Dipole moment mu (Debye): 2.4549
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1254.3083
Zero-point vibrational energy (Hartree): 0.167684
Internal energy at 0 K (Hartree): -403.089542
Internal energy at 298.15 K (Hartree): -403.07924
Enthalpy at 298.15 K (Hartree): -403.078296
Free energy at 298.15 K (Hartree): -403.124378
Heat capacity at 298.15 K (cal/mol K): 38.524
Atomization energy at 0 K (kcal/mol): -1889.238208755
Atomization energy at 298.15 K (kcal/mol): -1900.54905848
Atomization enthalpy at 298.15 K (kcal/mol): -1911.810962503
Atomization free energy at 298.15 K (kcal/mol): -1754.849626297